Tetraniliprole_CONF1_water

Title:	Tetraniliprole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347889
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF1_water
Cl	0.348018	-1.828705	1.755131
F	-5.483260	-1.216958	-1.128221
F	-3.479057	-1.942056	-0.834667
F	-4.887353	-2.023461	0.784837
O	2.259372	3.769744	-0.725220
O	-1.256170	0.233642	-1.103246
N	0.961503	1.173947	1.284730
N	2.539411	1.652763	-1.411568
N	-0.145391	1.139146	2.016098
N	-3.193160	1.576839	1.192739
N	3.219933	0.912829	1.618972
N	-3.339572	0.285399	1.247807
N	-3.778541	2.135197	0.172588
N	-0.233010	1.500275	-2.650223
N	-4.359046	1.187485	-0.483883
N	1.581752	-5.014099	-1.213864
C	0.948761	2.202206	0.387895
C	-0.893681	2.128782	1.579193
C	2.307838	0.270565	-1.460409
C	-0.244334	2.850321	0.565916
C	-2.286500	2.307963	2.071674
C	1.978561	2.589569	-0.606497
C	3.431728	-0.571405	-1.432077
C	1.015249	-0.259579	-1.554526
C	2.042761	0.321774	1.586675
C	3.232233	-1.940288	-1.398035
C	0.840957	-1.633680	-1.486008
C	1.944332	-2.469287	-1.400195
C	4.821959	-0.014785	-1.447418
C	-0.246067	0.535307	-1.732228
C	1.872669	-1.040615	1.828358
C	3.002017	-1.793040	2.107055
C	-4.070729	0.071999	0.183942
C	4.298362	0.184469	1.870498
C	4.238597	-1.173366	2.128657
C	1.747723	-3.875971	-1.298701
C	-4.487403	-1.288358	-0.251087
C	-1.397868	2.315413	-2.911904
H	-0.617314	3.695700	0.011152
H	-2.590715	3.351204	2.053011
H	-2.416315	1.922284	3.080007
H	3.322956	1.998592	-1.954023
H	4.086556	-2.602387	-1.346076
H	-0.154787	-2.054876	-1.516508
H	4.957181	0.798292	-0.735846
H	5.548491	-0.789893	-1.213122
H	5.070301	0.381287	-2.435293
H	2.912633	-2.854481	2.293878
H	0.611499	1.693418	-3.164159
H	5.244418	0.709794	1.876911
H	5.136562	-1.735667	2.339873
H	-2.240013	1.713198	-3.252530
H	-1.146934	3.024081	-3.695128
H	-1.705873	2.875079	-2.028053

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.717850
F2	C37	1.328982
F3	C37	1.335907
F4	C37	1.331719
O5	C22	1.218919
O6	C30	1.227570
N7	C17	1.364475
N7	C25	1.409428
N7	N9	1.327149
N8	C22	1.356576
N8	H42	1.013804
N8	C19	1.402313
N9	C18	1.315372
N10	N13	1.301976
N10	C21	1.459144
N10	N12	1.300879
N11	C34	1.325437
N11	C25	1.317620
N12	C33	1.308411
N13	N15	1.290774
N14	H49	1.007288
N14	C38	1.445621
N14	C30	1.331934
N15	C33	1.331700
N16	C36	1.153291
C17	C22	1.483022
C17	C20	1.369387
C18	C21	1.488149
C18	C20	1.403211
C19	C24	1.400249
C19	C23	1.404580
C20	H39	1.077749
C21	H41	1.087353
C21	H40	1.086852
C23	C29	1.497599
C23	C26	1.383762
C24	C30	1.501446
C24	C27	1.386804
C25	C31	1.394075
C26	H43	1.082101
C26	C28	1.392312
C27	H44	1.081593
C27	C28	1.386737
C28	C36	1.423979
C29	H45	1.088905
C29	H47	1.092906
C29	H46	1.087904
C31	C32	1.385367
C32	C35	1.383327
C32	H48	1.081457
C33	C37	1.487763
C34	H50	1.082141
C34	C35	1.383450
C35	H51	1.080341
C38	H53	1.085642
C38	H54	1.090544
C38	H52	1.089907

Solvation input


CPCM Dielectric	-0.08144075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86188647	Eh
Nuclear Repulsion	4859.07401154	Eh
Electronic Energy	-7164.93589802	Eh
One Electron Energy	-12832.44325253	Eh
Two Electron Energy	5667.50735451	Eh
Potential Energy	-4604.06510468	Eh
Kinetic Energy	2298.20321821	Eh
Virial Ratio	2.00333246
Dispersion correction	-0.044437741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.02598	-32.21987	4.80612
y	18.70053	-16.92666	1.77387
z	-10.23986	9.56829	-0.67157
μ [Debye]			13.13310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86188647	Eh
Final Single Point Energy	-2305.90632422
CPCM Dielectric	-0.08144075	Eh
Nuclear Repulsion	4859.07401154	Eh
Dispersion correction	-0.044437741	Eh

Report data

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