Fenpropathrin_CONF480_gas

Title:	Fenpropathrin_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459406
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF480_gas
O	0.922663	1.831441	0.441746
O	0.920917	2.962222	-1.490894
O	-1.586224	-2.842288	1.297018
N	-1.242849	2.378642	2.891108
C	3.982219	2.380536	-1.593660
C	3.920313	3.542620	-0.651569
C	2.993997	2.346466	-0.435583
C	3.513137	2.520805	-3.024735
C	5.127465	1.393828	-1.502425
C	4.997240	3.737489	0.394107
C	3.362207	4.872047	-1.105815
C	1.534093	2.437360	-0.599837
C	-0.499813	1.813975	0.450772
C	-1.012237	0.475502	-0.019594
C	-0.906672	2.124104	1.822846
C	-1.121061	-0.593156	0.858115
C	-1.328908	0.311983	-1.362382
C	-1.545360	-1.828901	0.391983
C	-1.748771	-0.927881	-1.817287
C	-1.859057	-2.003696	-0.951364
C	-2.532038	-3.822801	1.183209
C	-2.113694	-5.138339	1.311010
C	-3.876485	-3.521561	1.005334
C	-3.051072	-6.159471	1.266164
C	-4.801014	-4.552302	0.952640
C	-4.394979	-5.872943	1.082054
H	3.280698	1.704436	0.389935
H	4.345912	2.859757	-3.644049
H	3.192730	1.552298	-3.412023
H	2.689345	3.211030	-3.166565
H	6.003225	1.773460	-2.032300
H	5.430232	1.168583	-0.481931
H	4.845234	0.448817	-1.969107
H	4.613935	4.337365	1.220861
H	5.367038	2.806217	0.817955
H	5.850449	4.270217	-0.030539
H	4.157254	5.463189	-1.564002
H	2.548943	4.798463	-1.820139
H	2.990945	5.435956	-0.248337
H	-0.893493	2.603622	-0.195745
H	-0.888728	-0.480562	1.910269
H	-1.238919	1.144454	-2.047583
H	-1.991942	-1.062377	-2.862743
H	-2.185527	-2.967354	-1.320089
H	-1.062806	-5.353525	1.452371
H	-4.199856	-2.492114	0.918357
H	-2.724351	-7.185601	1.369967
H	-5.848634	-4.317923	0.818594
H	-5.122382	-6.672353	1.044746

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	1.351251
O1	C13	1.422612
O2	C12	1.202268
O3	C21	1.367085
O3	C18	1.359305
N4	C15	1.148472
C5	C8	1.512511
C5	C9	1.514432
C5	C7	1.522789
C5	C6	1.497267
C6	C11	1.511687
C6	C10	1.513666
C6	C7	1.528233
C7	C12	1.471924
C7	H27	1.084380
C8	H29	1.091173
C8	H30	1.084048
C8	H28	1.091766
C9	H33	1.091097
C9	H31	1.091716
C9	H32	1.088031
C10	H35	1.087964
C10	H34	1.091007
C10	H36	1.091828
C11	H39	1.091374
C11	H37	1.091551
C11	H38	1.084929
C13	H40	1.093851
C13	C15	1.464343
C13	C14	1.508421
C14	C16	1.387172
C14	C17	1.389280
C16	H41	1.083367
C16	C18	1.387218
C17	C19	1.385816
C17	H42	1.081946
C18	C20	1.390518
C19	H43	1.081758
C19	C20	1.385411
C20	H44	1.082210
C21	C22	1.386357
C21	C23	1.389217
C22	H45	1.081967
C22	C24	1.386867
C23	H46	1.082541
C23	C25	1.385625
C24	H47	1.081880
C24	C26	1.386391
C25	C26	1.387698
C25	H48	1.081855
C26	H49	1.081464

Total SCF energy

	Value	Units
Total Energy	-1132.67581933	Eh
Nuclear Repulsion	2166.78961122	Eh
Electronic Energy	-3299.46543055	Eh
One Electron Energy	-5842.15930889	Eh
Two Electron Energy	2542.69387834	Eh
Potential Energy	-2260.39916193	Eh
Kinetic Energy	1127.72334260	Eh
Virial Ratio	2.00439157
Dispersion correction	-0.022970001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36835	-26.71777	0.65058
y	12.27867	-13.11926	-0.84059
z	-13.99554	12.68933	-1.30621
μ [Debye]			4.28052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67581933	Eh
Final Single Point Energy	-1132.69878933
Nuclear Repulsion	2166.78961122	Eh
Dispersion correction	-0.022970001	Eh

Report data

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