Fenpropathrin_CONF598_gas

Title:	Fenpropathrin_CONF598_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412923
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_CONF598_gas
O	0.694143	1.777820	0.015521
O	1.627740	2.568138	-1.853384
O	-2.534794	-2.792047	-0.747151
N	-1.834036	3.862511	-0.733155
C	4.331785	2.233832	-0.275456
C	3.883163	3.624878	0.042986
C	2.897312	2.468241	0.190806
C	4.623969	1.824271	-1.701191
C	5.219943	1.482828	0.693758
C	4.316338	4.288425	1.333315
C	3.713572	4.650920	-1.054995
C	1.727029	2.302494	-0.686400
C	-0.525783	1.595611	-0.685646
C	-1.319187	0.524565	0.016048
C	-1.256239	2.869780	-0.718706
C	-1.566523	-0.667501	-0.643908
C	-1.775289	0.711995	1.315713
C	-2.283612	-1.677105	-0.012423
C	-2.482799	-0.301478	1.937458
C	-2.745267	-1.497427	1.284229
C	-2.686871	-4.002818	-0.130513
C	-3.784196	-4.772093	-0.484254
C	-1.747469	-4.482128	0.773675
C	-3.937479	-6.035739	0.066612
C	-1.918325	-5.742257	1.324159
C	-3.010896	-6.523512	0.975240
H	2.700763	2.167353	1.213902
H	3.993408	2.299392	-2.444663
H	5.662371	2.060453	-1.941436
H	4.501641	0.745677	-1.814343
H	6.266462	1.754410	0.541982
H	4.979623	1.667574	1.738677
H	5.132369	0.407881	0.528239
H	4.351159	3.610820	2.183900
H	5.307965	4.731098	1.221343
H	3.624856	5.092230	1.590610
H	4.660458	5.171724	-1.209942
H	3.396407	4.244832	-2.008766
H	2.974634	5.397976	-0.760751
H	-0.336863	1.301189	-1.721945
H	-1.212708	-0.826661	-1.655297
H	-1.590279	1.643558	1.834484
H	-2.849392	-0.160097	2.945273
H	-3.312352	-2.273470	1.781126
H	-4.503732	-4.382588	-1.192297
H	-0.887635	-3.880746	1.040159
H	-4.791517	-6.637832	-0.213741
H	-1.185446	-6.117664	2.025931
H	-3.135103	-7.507941	1.405331

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	C13	1.418822
O1	C12	1.354559
O2	C12	1.200948
O3	C21	1.367237
O3	C18	1.358681
N4	C15	1.148727
C5	C8	1.511897
C5	C9	1.514004
C5	C6	1.495886
C5	C7	1.526454
C6	C10	1.514227
C6	C7	1.526945
C6	C11	1.512311
C7	C12	1.471912
C7	H27	1.084385
C8	H30	1.091390
C8	H29	1.091686
C8	H28	1.084480
C9	H33	1.091136
C9	H31	1.091785
C9	H32	1.087998
C10	H35	1.091706
C10	H34	1.088051
C10	H36	1.091078
C11	H38	1.084057
C11	H37	1.091714
C11	H39	1.091193
C13	H40	1.093751
C13	C14	1.506321
C13	C15	1.469070
C14	C17	1.390068
C14	C16	1.384824
C16	H41	1.083247
C16	C18	1.390068
C17	C19	1.383570
C17	H42	1.082202
C18	C20	1.388062
C19	H43	1.081698
C19	C20	1.387765
C20	H44	1.082005
C21	C23	1.389162
C21	C22	1.386015
C22	C24	1.386993
C22	H45	1.082022
C23	C25	1.385695
C23	H46	1.082584
C24	H47	1.081894
C24	C26	1.386392
C25	H48	1.081908
C25	C26	1.387737
C26	H49	1.081437

Total SCF energy

	Value	Units
Total Energy	-1132.67543325	Eh
Nuclear Repulsion	2151.71175733	Eh
Electronic Energy	-3284.38719058	Eh
One Electron Energy	-5811.93774362	Eh
Two Electron Energy	2527.55055304	Eh
Potential Energy	-2260.39695717	Eh
Kinetic Energy	1127.72152392	Eh
Virial Ratio	2.00439285
Dispersion correction	-0.022506762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.58583	-30.64834	0.93750
y	9.65690	-11.28732	-1.63042
z	4.96203	-3.83095	1.13108
μ [Debye]			5.57837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67543325	Eh
Final Single Point Energy	-1132.69794001
Nuclear Repulsion	2151.71175733	Eh
Dispersion correction	-0.022506762	Eh

Report data

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