Cyclaniliprole_CONF1_water

Title:	Cyclaniliprole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348007
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF1_water
Br	-3.032423	3.047776	-0.765293
Br	5.247185	1.852545	-1.221468
Cl	-6.472444	-1.225584	-0.575471
Cl	3.149247	-1.274610	2.251334
O	-0.662304	-1.766887	1.075103
O	-0.107035	-0.264474	-1.988831
N	-1.324087	-3.033469	-0.690426
N	-0.955699	0.856462	-0.218873
N	1.950358	0.995570	0.642520
N	3.237361	1.333482	0.606597
N	0.341849	1.508358	2.239440
C	0.829501	-3.785370	-1.570786
C	1.928854	-2.843550	-1.195475
C	2.193675	-4.317542	-1.261112
C	-0.302602	-4.071151	-0.613531
C	-0.938990	-5.422242	-0.899325
C	-1.398002	-1.974406	0.114969
C	-2.514196	-1.020367	-0.208127
C	-2.260331	0.349161	-0.328248
C	-3.808896	-1.506345	-0.304707
C	-3.335103	1.206347	-0.548711
C	-4.857862	-0.622444	-0.495652
C	-4.638393	0.736887	-0.617923
C	0.056850	0.412516	-0.987166
C	1.429205	0.823292	-0.606680
C	2.450758	1.069186	-1.489287
C	1.364134	0.747342	1.906565
C	3.537722	1.388046	-0.667630
C	1.864962	-0.245947	2.739120
C	1.269935	-0.423837	3.977748
C	-0.248426	1.319562	3.411635
C	0.195723	0.376068	4.321588
H	0.535247	-3.793201	-2.616519
H	2.345885	-2.212607	-1.969919
H	1.893503	-2.381201	-0.217107
H	2.327476	-4.847431	-0.325393
H	2.793088	-4.699238	-2.077328
H	0.085390	-4.070949	0.406853
H	-1.726740	-5.652490	-0.182234
H	-0.188270	-6.209690	-0.839142
H	-1.370469	-5.449729	-1.902070
H	-1.928027	-3.055385	-1.500464
H	-4.002519	-2.565409	-0.200403
H	-0.738922	1.458786	0.572715
H	-5.467484	1.413474	-0.773956
H	2.407112	1.037477	-2.565000
H	1.632803	-1.185524	4.654279
H	-1.097991	1.951568	3.632065
H	-0.297301	0.259352	5.275752

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.878665
Br2	C28	1.856006
Cl3	C22	1.725405
Cl4	C29	1.716237
O5	C17	1.227262
O6	C24	1.220044
N7	H42	1.010636
N7	C15	1.458125
N7	C17	1.332569
N8	C19	1.404059
N8	H44	1.018036
N8	C24	1.346335
N9	C25	1.364471
N9	C27	1.415304
N9	N10	1.331109
N10	C28	1.310286
N11	C27	1.317201
N11	C31	1.325937
C12	C14	1.496688
C12	C13	1.495480
C12	H33	1.086372
C12	C15	1.509856
C13	C14	1.499030
C13	H34	1.082482
C13	H35	1.082691
C14	H36	1.083631
C14	H37	1.082218
C15	C16	1.520564
C15	H38	1.091660
C16	H40	1.089622
C16	H41	1.091983
C16	H39	1.089855
C17	C18	1.503486
C18	C19	1.398028
C18	C20	1.386272
C19	C21	1.392303
C20	H43	1.081659
C20	C22	1.384944
C21	C23	1.386992
C22	C23	1.382352
C23	H45	1.081438
C24	C25	1.482182
C25	C26	1.372235
C26	C28	1.399387
C26	H46	1.077065
C27	C29	1.389460
C29	C30	1.385605
C30	H47	1.081450
C30	C32	1.382753
C31	H48	1.081564
C31	C32	1.384003
C32	H49	1.080335

Solvation input


CPCM Dielectric	-0.04650843Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-7303.64499433	Eh
Nuclear Repulsion	4909.00876909	Eh
Electronic Energy	-12212.65376342	Eh
One Electron Energy	-19898.78227519	Eh
Two Electron Energy	7686.12851177	Eh
Potential Energy	-14593.56752974	Eh
Kinetic Energy	7289.92253541	Eh
Virial Ratio	2.00188239
Dispersion correction	-0.035473934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69286	16.51564	-2.17722
y	-79.34963	77.93078	-1.41885
z	15.41522	-14.05040	1.36482
μ [Debye]			7.46102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64499433	Eh
Final Single Point Energy	-7303.68046826
CPCM Dielectric	-0.04650843	Eh
Nuclear Repulsion	4909.00876909	Eh
Dispersion correction	-0.035473934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License