Fenpropathrin_CONF271_water

Title:	Fenpropathrin_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419627
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_CONF271_water
O	0.373919	2.348727	0.773212
O	1.653248	0.609819	0.219147
O	-3.209756	-2.334716	-0.687726
N	0.128525	-0.132551	3.084799
C	3.917303	2.692316	-0.353159
C	3.071552	2.820649	-1.578446
C	2.410565	2.862593	-0.194972
C	4.607616	1.391176	-0.012655
C	4.742594	3.871567	0.117179
C	3.045896	4.118806	-2.354798
C	2.839373	1.640871	-2.493178
C	1.507183	1.806694	0.259779
C	-0.650912	1.454921	1.154518
C	-1.269018	0.703319	-0.011091
C	-0.185442	0.550861	2.214492
C	-1.916616	-0.504089	0.213966
C	-1.251150	1.261857	-1.283334
C	-2.521964	-1.164904	-0.846918
C	-1.865567	0.590267	-2.330169
C	-2.496169	-0.625523	-2.124978
C	-2.835217	-3.249210	0.267612
C	-1.506606	-3.598609	0.475954
C	-3.853394	-3.868773	0.977186
C	-1.204715	-4.571571	1.418047
C	-3.536810	-4.850375	1.905979
C	-2.213744	-5.200948	2.135462
H	2.093966	3.852496	0.113968
H	5.620483	1.412364	-0.419560
H	4.696534	1.278691	1.069209
H	4.124520	0.499296	-0.397517
H	5.002555	3.748854	1.170148
H	5.675428	3.933438	-0.446695
H	4.230694	4.826967	0.021208
H	3.890963	4.163540	-3.044933
H	2.133177	4.183305	-2.949794
H	3.083619	5.003689	-1.723225
H	2.868373	0.670279	-2.007977
H	1.869455	1.732830	-2.986032
H	3.602154	1.635409	-3.274321
H	-1.414950	2.090902	1.610921
H	-1.954718	-0.930074	1.209175
H	-0.767866	2.210390	-1.475421
H	-1.846437	1.019014	-3.323069
H	-2.967956	-1.150956	-2.945122
H	-0.711999	-3.124655	-0.086307
H	-4.884012	-3.589403	0.799035
H	-0.170415	-4.842503	1.584447
H	-4.331961	-5.335973	2.456272
H	-1.970185	-5.961459	2.865064

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	1.357093
O1	C13	1.412290
O2	C12	1.206439
O3	C18	1.366331
O3	C21	1.374500
N4	C15	1.150244
C5	C7	1.524558
C5	C9	1.514251
C5	C6	1.494353
C5	C8	1.511767
C6	C10	1.512809
C6	C7	1.533839
C6	C11	1.510800
C7	H27	1.084245
C7	C12	1.462129
C8	H29	1.091324
C8	H28	1.091751
C8	H30	1.084873
C9	H32	1.091770
C9	H33	1.088137
C9	H31	1.091504
C10	H35	1.091438
C10	H36	1.087808
C10	H34	1.091982
C11	H39	1.091810
C11	H38	1.091834
C11	H37	1.085500
C13	C14	1.518422
C13	H40	1.093860
C13	C15	1.468854
C14	C16	1.388477
C14	C17	1.389563
C16	H41	1.083216
C16	C18	1.388740
C17	H42	1.081747
C17	C19	1.387229
C18	C20	1.387456
C19	H43	1.081684
C19	C20	1.384885
C20	H44	1.082266
C21	C23	1.387097
C21	C22	1.389494
C22	H45	1.082668
C22	C24	1.387563
C23	C25	1.387957
C23	H46	1.082570
C24	H47	1.082067
C24	C26	1.388863
C25	C26	1.387828
C25	H48	1.082078
C26	H49	1.081673

Solvation input


CPCM Dielectric	-0.03668536Eh
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	-1132.68279256	Eh
Nuclear Repulsion	2252.33497882	Eh
Electronic Energy	-3385.01777138	Eh
One Electron Energy	-6014.48451341	Eh
Two Electron Energy	2629.46674203	Eh
Potential Energy	-2260.32917441	Eh
Kinetic Energy	1127.64638185	Eh
Virial Ratio	2.00446630
Dispersion correction	-0.024961519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.31854	-26.24475	0.07379
y	16.06871	-13.94863	2.12008
z	-11.80555	10.30947	-1.49608
μ [Debye]			6.59813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68279256	Eh
Final Single Point Energy	-1132.70775408
CPCM Dielectric	-0.03668536	Eh
Nuclear Repulsion	2252.33497882	Eh
Dispersion correction	-0.024961519	Eh

Report data

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