Fenpropathrin_CONF65_gas

Title:	Fenpropathrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412910
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_CONF65_gas
O	0.097415	1.748757	-1.445612
O	0.272481	2.283757	0.711066
O	-2.555315	-2.507682	-0.346015
N	-1.704262	4.596386	-0.852377
C	3.365221	1.890173	0.282818
C	2.876638	0.508078	0.584511
C	2.155715	1.346702	-0.468264
C	3.212448	2.999355	1.299468
C	4.615138	2.090517	-0.547665
C	3.614798	-0.703203	0.057069
C	2.214730	0.203928	1.908957
C	0.785117	1.846276	-0.280375
C	-1.278010	2.074738	-1.397692
C	-2.082204	1.109985	-0.550566
C	-1.494587	3.483679	-1.046415
C	-1.921531	-0.246756	-0.802647
C	-2.985665	1.533530	0.412761
C	-2.664331	-1.171975	-0.085048
C	-3.734355	0.598487	1.110606
C	-3.575835	-0.757026	0.873274
C	-1.343047	-3.117687	-0.213750
C	-1.108554	-4.227653	-1.014967
C	-0.389113	-2.700508	0.706393
C	0.082427	-4.923892	-0.889858
C	0.797886	-3.409361	0.819644
C	1.043762	-4.518324	0.024743
H	2.355915	1.047440	-1.491237
H	3.185469	3.967677	0.797398
H	2.319722	2.931973	1.911062
H	4.077880	3.000541	1.965065
H	4.717291	1.379038	-1.364827
H	4.615483	3.088341	-0.988939
H	5.506813	2.007456	0.076727
H	2.929882	-1.548250	-0.033526
H	4.061785	-0.548228	-0.922699
H	4.414028	-0.994306	0.741823
H	1.626953	1.018073	2.318531
H	1.547796	-0.653284	1.804634
H	2.977299	-0.062361	2.643598
H	-1.603765	1.973686	-2.437221
H	-1.222333	-0.591541	-1.555524
H	-3.105505	2.586717	0.627507
H	-4.437959	0.930715	1.861766
H	-4.152034	-1.491583	1.420010
H	-1.862968	-4.539850	-1.725120
H	-0.570819	-1.840777	1.338861
H	0.259580	-5.788349	-1.515990
H	1.533611	-3.092152	1.547533
H	1.972050	-5.064680	0.120947

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	1.356548
O1	C13	1.414339
O2	C12	1.198808
O3	C21	1.363523
O3	C18	1.365321
N4	C15	1.148796
C5	C8	1.512350
C5	C9	1.513979
C5	C7	1.523939
C5	C6	1.496636
C6	C10	1.513366
C6	C11	1.511551
C6	C7	1.526878
C7	C12	1.470855
C7	H27	1.084487
C8	H30	1.091784
C8	H28	1.091077
C8	H29	1.084227
C9	H33	1.091718
C9	H32	1.091043
C9	H31	1.088297
C10	H36	1.091970
C10	H34	1.091523
C10	H35	1.088007
C11	H37	1.084465
C11	H38	1.091099
C11	H39	1.091842
C13	C14	1.514958
C13	C15	1.468133
C13	H40	1.094051
C14	C16	1.389283
C14	C17	1.386950
C16	H41	1.083780
C16	C18	1.386626
C17	H42	1.081518
C17	C19	1.386301
C18	C20	1.386147
C19	H43	1.081515
C19	C20	1.385233
C20	H44	1.081896
C21	C23	1.389493
C21	C22	1.388870
C22	C24	1.385221
C22	H45	1.082093
C23	H46	1.082668
C23	C25	1.387179
C24	H47	1.081994
C24	C26	1.387496
C25	H48	1.082467
C25	C26	1.386406
C26	H49	1.081424

Total SCF energy

	Value	Units
Total Energy	-1132.67154591	Eh
Nuclear Repulsion	2325.04632721	Eh
Electronic Energy	-3457.71787312	Eh
One Electron Energy	-6158.59164239	Eh
Two Electron Energy	2700.87376927	Eh
Potential Energy	-2260.40351030	Eh
Kinetic Energy	1127.73196439	Eh
Virial Ratio	2.00438010
Dispersion correction	-0.027004696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.25175	-28.30331	0.94844
y	-2.91892	1.38917	-1.52975
z	7.45969	-7.69015	-0.23047
μ [Debye]			4.61234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67154591	Eh
Final Single Point Energy	-1132.69855061
Nuclear Repulsion	2325.04632721	Eh
Dispersion correction	-0.027004696	Eh

Report data

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