Fenpropathrin_CONF626_water

Title:	Fenpropathrin_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419550
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF626_water
O	0.572810	2.070661	0.983392
O	1.940876	0.678650	-0.090377
O	-2.372528	-2.822642	-1.016535
N	1.028856	-0.770727	2.793596
C	3.823828	3.161956	-0.444337
C	2.854058	3.325133	-1.568394
C	2.327911	3.059083	-0.153726
C	4.720927	1.948978	-0.355461
C	4.508669	4.378052	0.141282
C	2.556375	4.701509	-2.120971
C	2.721041	2.273866	-2.644890
C	1.654652	1.812196	0.207086
C	-0.251709	0.973941	1.322658
C	-0.963587	0.362203	0.129904
C	0.495499	-0.010226	2.115221
C	-1.310469	-0.981346	0.127021
C	-1.330410	1.181461	-0.932224
C	-2.035508	-1.498958	-0.939938
C	-2.028853	0.641479	-2.001278
C	-2.393244	-0.695306	-2.011384
C	-2.729399	-3.512646	0.117555
C	-2.273016	-4.817570	0.231119
C	-3.562273	-2.963148	1.084572
C	-2.654146	-5.580073	1.326319
C	-3.924297	-3.733530	2.180240
C	-3.474262	-5.041144	2.307824
H	1.899133	3.928013	0.332601
H	5.679410	2.182158	-0.822889
H	4.921798	1.701029	0.688042
H	4.336311	1.056706	-0.838153
H	4.885072	4.150732	1.140219
H	5.363550	4.667204	-0.473240
H	3.855309	5.243357	0.231926
H	1.592410	4.700334	-2.632693
H	2.517368	5.476876	-1.358843
H	3.315515	4.988900	-2.851272
H	1.704931	2.270076	-3.043392
H	3.392874	2.517816	-3.469961
H	2.952116	1.261429	-2.328987
H	-1.002300	1.395976	1.997469
H	-1.020961	-1.629101	0.945696
H	-1.077074	2.232937	-0.940571
H	-2.305638	1.274832	-2.833290
H	-2.947096	-1.113066	-2.842093
H	-1.629474	-5.233719	-0.533381
H	-3.930230	-1.949295	0.990530
H	-2.299382	-6.598625	1.412637
H	-4.570178	-3.305809	2.935734
H	-3.763894	-5.635503	3.163943

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.356406
O1	C13	1.413410
O2	C12	1.206373
O3	C21	1.374635
O3	C18	1.368060
N4	C15	1.150228
C5	C7	1.527352
C5	C9	1.513554
C5	C6	1.493514
C5	C8	1.511291
C6	C7	1.532612
C6	C10	1.512735
C6	C11	1.510530
C7	H27	1.084160
C7	C12	1.462255
C8	H29	1.091204
C8	H28	1.091582
C8	H30	1.084929
C9	H32	1.091819
C9	H33	1.088048
C9	H31	1.091434
C10	H36	1.091891
C10	H35	1.087913
C10	H34	1.091370
C11	H38	1.091610
C11	H37	1.091466
C11	H39	1.085458
C13	C15	1.468012
C13	H40	1.094016
C13	C14	1.517780
C14	C17	1.390632
C14	C16	1.387609
C16	H41	1.083342
C16	C18	1.389966
C17	H42	1.081596
C17	C19	1.386463
C18	C20	1.386300
C19	H43	1.081661
C19	C20	1.385596
C20	H44	1.082291
C21	C23	1.389514
C21	C22	1.387086
C22	C24	1.387852
C22	H45	1.082491
C23	H46	1.082651
C23	C25	1.387457
C24	C26	1.387943
C24	H47	1.082015
C25	H48	1.082071
C25	C26	1.388763
C26	H49	1.081707

Solvation input


CPCM Dielectric	-0.03748285Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68299191	Eh
Nuclear Repulsion	2233.71601204	Eh
Electronic Energy	-3366.39900395	Eh
One Electron Energy	-5977.18567909	Eh
Two Electron Energy	2610.78667514	Eh
Potential Energy	-2260.33327113	Eh
Kinetic Energy	1127.65027922	Eh
Virial Ratio	2.00446301
Dispersion correction	-0.024471916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55871	-21.51962	-0.96091
y	22.14327	-19.62616	2.51711
z	-10.63457	9.84911	-0.78546
μ [Debye]			7.13342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68299191	Eh
Final Single Point Energy	-1132.70746382
CPCM Dielectric	-0.03748285	Eh
Nuclear Repulsion	2233.71601204	Eh
Dispersion correction	-0.024471916	Eh

Report data

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