Fenpropathrin_CONF3_gas

Title:	Fenpropathrin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459367
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_CONF3_gas
O	0.080253	1.967812	0.748217
O	0.750237	2.213433	-1.370271
O	-2.283719	-2.287715	-0.673453
N	-2.287131	3.460720	2.524592
C	2.854442	0.025432	-0.355125
C	3.583123	1.333074	-0.402833
C	2.230129	1.268639	0.283458
C	2.251289	-0.562782	-1.610427
C	3.283591	-1.062379	0.604876
C	4.767096	1.567287	0.512461
C	3.770259	2.065964	-1.712839
C	0.995680	1.866665	-0.248893
C	-1.200244	2.428553	0.383489
C	-2.097126	1.338159	-0.173097
C	-1.791921	2.994484	1.599205
C	-1.724528	0.003258	-0.114911
C	-3.309856	1.710276	-0.733471
C	-2.580035	-0.962289	-0.633983
C	-4.157465	0.736049	-1.234994
C	-3.801214	-0.599300	-1.188056
C	-1.252518	-2.807193	0.056507
C	-0.245246	-3.470774	-0.627528
C	-1.240544	-2.739716	1.443802
C	0.776891	-4.082326	0.083576
C	-0.206744	-3.343464	2.142422
C	0.802604	-4.017546	1.468623
H	2.261508	1.271351	1.367662
H	3.006678	-1.147187	-2.139794
H	1.437311	-1.242461	-1.351359
H	1.853716	0.169975	-2.305545
H	4.081631	-1.665131	0.166007
H	3.644116	-0.682393	1.558461
H	2.446323	-1.729214	0.816580
H	5.670787	1.121443	0.092328
H	4.949042	2.637531	0.622752
H	4.633026	1.161704	1.513347
H	4.694744	1.725931	-2.183816
H	2.964118	1.935369	-2.425306
H	3.870593	3.137590	-1.533533
H	-1.124825	3.233325	-0.356848
H	-0.779815	-0.285711	0.325374
H	-3.596932	2.753680	-0.776220
H	-5.106056	1.019836	-1.670268
H	-4.454735	-1.364678	-1.584661
H	-0.275028	-3.516231	-1.708431
H	-2.034901	-2.228311	1.972454
H	1.558484	-4.605780	-0.451073
H	-0.196903	-3.292692	3.223050
H	1.601725	-4.492856	2.021249

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	1.408894
O1	C12	1.357375
O2	C12	1.199158
O3	C21	1.366043
O3	C18	1.358718
N4	C15	1.148456
C5	C8	1.511811
C5	C9	1.512978
C5	C6	1.497725
C5	C7	1.530725
C6	C11	1.512701
C6	C7	1.518466
C6	C10	1.514731
C7	C12	1.471359
C7	H27	1.084661
C8	H28	1.091957
C8	H29	1.091623
C8	H30	1.085443
C9	H31	1.092146
C9	H33	1.091103
C9	H32	1.087976
C10	H34	1.091763
C10	H36	1.088230
C10	H35	1.091188
C11	H39	1.091146
C11	H37	1.091840
C11	H38	1.083756
C13	H40	1.096104
C13	C15	1.465717
C13	C14	1.517611
C14	C16	1.387147
C14	C17	1.386796
C16	C18	1.390543
C16	H41	1.081590
C17	H42	1.083020
C17	C19	1.385310
C18	C20	1.389257
C19	H43	1.081584
C19	C20	1.382850
C20	H44	1.081753
C21	C23	1.388987
C21	C22	1.386665
C22	C24	1.387238
C22	H45	1.082268
C23	H46	1.082595
C23	C25	1.386118
C24	H47	1.082008
C24	C26	1.386799
C25	H48	1.081865
C25	C26	1.388227
C26	H49	1.081624

Total SCF energy

	Value	Units
Total Energy	-1132.67385319	Eh
Nuclear Repulsion	2333.06471580	Eh
Electronic Energy	-3465.73856899	Eh
One Electron Energy	-6174.42826135	Eh
Two Electron Energy	2708.68969236	Eh
Potential Energy	-2260.39354639	Eh
Kinetic Energy	1127.71969320	Eh
Virial Ratio	2.00439308
Dispersion correction	-0.027677742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35932	-28.23200	1.12731
y	-5.46649	4.29167	-1.17482
z	-4.78123	4.24488	-0.53635
μ [Debye]			4.35732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67385319	Eh
Final Single Point Energy	-1132.70153093
Nuclear Repulsion	2333.0647158	Eh
Dispersion correction	-0.027677742	Eh

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