Fenpropathrin_CONF387_gas

Title:	Fenpropathrin_CONF387_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412983
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_CONF387_gas
O	0.567251	2.428668	0.294163
O	1.602598	1.532238	-1.473113
O	-1.939674	-2.776732	-0.786462
N	-2.547806	3.418236	0.743354
C	4.257988	2.356071	-0.005689
C	3.859181	3.622174	-0.696960
C	2.826383	2.857251	0.128590
C	4.578774	1.113386	-0.805351
C	5.088630	2.412394	1.258989
C	4.278576	4.964613	-0.137603
C	3.757273	3.671875	-2.204468
C	1.659936	2.187114	-0.468982
C	-0.650989	1.843965	-0.128101
C	-0.834377	0.448051	0.420024
C	-1.706962	2.732578	0.366046
C	-1.299764	-0.554759	-0.413631
C	-0.578755	0.185180	1.760390
C	-1.517922	-1.829543	0.093252
C	-0.788094	-1.091981	2.251565
C	-1.258103	-2.105103	1.429264
C	-2.781653	-3.767759	-0.363242
C	-3.932658	-3.485096	0.361852
C	-2.480014	-5.069916	-0.730653
C	-4.780184	-4.521513	0.719399
C	-3.342533	-6.096200	-0.374777
C	-4.491047	-5.828817	0.354285
H	2.595752	3.315214	1.084184
H	4.419057	0.222194	-0.196305
H	3.989947	0.994128	-1.707685
H	5.632775	1.129783	-1.089544
H	6.149364	2.503371	1.017165
H	4.828005	3.239631	1.916087
H	4.959351	1.493150	1.832494
H	3.603233	5.745573	-0.490549
H	4.272379	5.004480	0.949647
H	5.284819	5.223364	-0.472740
H	3.076077	4.468281	-2.509113
H	4.737121	3.902440	-2.626920
H	3.405287	2.753675	-2.662392
H	-0.713345	1.820300	-1.220911
H	-1.493208	-0.361495	-1.461525
H	-0.222063	0.968361	2.416083
H	-0.584745	-1.306920	3.292040
H	-1.416236	-3.099179	1.826370
H	-4.169454	-2.465620	0.638769
H	-1.579962	-5.270241	-1.296755
H	-5.678405	-4.301768	1.281201
H	-3.108909	-7.111850	-0.665438
H	-5.160051	-6.631972	0.631769

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	1.354511
O1	C13	1.415731
O2	C12	1.200179
O3	C21	1.367545
O3	C18	1.359757
N4	C15	1.148698
C5	C9	1.514117
C5	C8	1.512160
C5	C7	1.522729
C5	C6	1.496636
C6	C11	1.511766
C6	C7	1.527518
C6	C10	1.513577
C7	H27	1.084473
C7	C12	1.471997
C8	H28	1.091178
C8	H30	1.091766
C8	H29	1.084042
C9	H33	1.091160
C9	H31	1.091747
C9	H32	1.088129
C10	H36	1.091693
C10	H35	1.087998
C10	H34	1.091127
C11	H39	1.084749
C11	H38	1.091663
C11	H37	1.091375
C13	C15	1.465910
C13	H40	1.094843
C13	C14	1.510843
C14	C17	1.389613
C14	C16	1.384628
C16	H41	1.082984
C16	C18	1.389100
C17	H42	1.081913
C17	C19	1.384275
C18	C20	1.388657
C19	H43	1.081729
C19	C20	1.386904
C20	H44	1.082075
C21	C23	1.386214
C21	C22	1.389414
C22	H45	1.082630
C22	C24	1.385749
C23	H46	1.081987
C23	C25	1.387028
C24	C26	1.387787
C24	H47	1.081994
C25	C26	1.386402
C25	H48	1.081947
C26	H49	1.081490

Total SCF energy

	Value	Units
Total Energy	-1132.67499606	Eh
Nuclear Repulsion	2170.13908632	Eh
Electronic Energy	-3302.81408238	Eh
One Electron Energy	-5848.84793639	Eh
Two Electron Energy	2546.03385402	Eh
Potential Energy	-2260.39830884	Eh
Kinetic Energy	1127.72331278	Eh
Virial Ratio	2.00439087
Dispersion correction	-0.023024769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.82088	-29.62034	1.20054
y	11.04321	-11.90663	-0.86342
z	-0.38973	0.78557	0.39584
μ [Debye]			3.89109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67499606	Eh
Final Single Point Energy	-1132.69802083
Nuclear Repulsion	2170.13908632	Eh
Dispersion correction	-0.023024769	Eh

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