Fenvalerate_CONF2_gas

Title:	Fenvalerate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419483
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF2_gas
Cl	-2.766374	-2.204345	-1.984783
O	2.373242	0.651112	1.110810
O	3.720650	0.203548	-0.620329
O	-2.466542	1.049722	-0.727122
N	1.509905	3.441950	2.688914
C	2.658231	-1.613958	0.573678
C	3.703105	-2.628611	0.092175
C	1.294071	-1.781165	-0.069531
C	5.030136	-2.430952	0.817769
C	3.190885	-4.049530	0.303607
C	3.028869	-0.178986	0.278872
C	1.131495	-1.607674	-1.441028
C	0.173896	-2.066971	0.699544
C	2.164479	1.974087	0.630013
C	-0.114046	-1.730447	-2.032352
C	-1.078919	-2.201352	0.121361
C	1.064376	1.976132	-0.404174
C	-1.213709	-2.033207	-1.245906
C	-0.196807	1.516078	-0.041944
C	1.326360	2.377450	-1.703418
C	-1.211848	1.494730	-0.985835
C	1.801006	2.779296	1.797137
C	0.307161	2.333036	-2.644989
C	-0.957724	1.901273	-2.292615
C	-3.014919	1.134276	0.521489
C	-3.820782	0.078594	0.923901
C	-2.848922	2.245211	1.339476
C	-4.450011	0.130465	2.157941
C	-3.474624	2.276965	2.576241
C	-4.273807	1.223252	2.993385
H	2.537831	-1.724922	1.656701
H	3.868907	-2.474228	-0.978079
H	5.762125	-3.167135	0.484364
H	5.459725	-1.446081	0.639255
H	4.909913	-2.559069	1.896159
H	2.971176	-4.236139	1.357473
H	3.941936	-4.776480	-0.006318
H	2.283179	-4.249779	-0.264507
H	1.981028	-1.358669	-2.064207
H	0.274326	-2.189747	1.770757
H	3.084326	2.388604	0.206086
H	-0.229531	-1.584646	-3.097111
H	-1.940061	-2.428363	0.733938
H	-0.382547	1.180544	0.970716
H	2.316079	2.713793	-1.982540
H	0.500210	2.643392	-3.662990
H	-1.758138	1.873723	-3.020204
H	-3.960006	-0.765925	0.261947
H	-2.238367	3.080847	1.023190
H	-5.081223	-0.692336	2.466842
H	-3.336301	3.139606	3.214090
H	-4.760096	1.257079	3.958690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.728003
O2	C11	1.345745
O2	C14	1.423029
O3	C11	1.197270
O4	C25	1.366344
O4	C21	1.356179
N5	C22	1.148528
C6	H31	1.095330
C6	C7	1.533991
C6	C8	1.517435
C6	C11	1.511102
C7	H32	1.093969
C7	C10	1.525150
C7	C9	1.525309
C8	C12	1.391953
C8	C13	1.388508
C9	H33	1.090382
C9	H35	1.092608
C9	H34	1.089213
C10	H38	1.089396
C10	H37	1.090224
C10	H36	1.092579
C12	H39	1.082618
C12	C15	1.384236
C13	H40	1.082893
C13	C16	1.386326
C14	C22	1.463780
C14	C17	1.509892
C14	H41	1.094375
C15	H42	1.080882
C15	C18	1.385431
C16	C18	1.384146
C16	H43	1.080902
C17	C20	1.384820
C17	C19	1.390483
C19	H44	1.082849
C19	C21	1.386252
C20	H45	1.081933
C20	C23	1.388271
C21	C24	1.391952
C23	H46	1.081626
C23	C24	1.382216
C24	H47	1.082039
C25	C27	1.389545
C25	C26	1.387737
C26	H48	1.082025
C26	C28	1.386173
C27	H49	1.082175
C27	C29	1.386398
C28	H50	1.082058
C28	C30	1.386794
C29	H51	1.081727
C29	C30	1.386728
C30	H52	1.081404

Total SCF energy

	Value	Units
Total Energy	-1706.63003052	Eh
Nuclear Repulsion	3119.89335403	Eh
Electronic Energy	-4826.52338455	Eh
One Electron Energy	-8534.20051209	Eh
Two Electron Energy	3707.67712754	Eh
Potential Energy	-3407.24970239	Eh
Kinetic Energy	1700.61967187	Eh
Virial Ratio	2.00353422
Dispersion correction	-0.035527745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97497	-18.79175	0.18322
y	-11.34849	10.48177	-0.86672
z	7.67761	-8.14536	-0.46775
μ [Debye]			2.54632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63003052	Eh
Final Single Point Energy	-1706.66555826
Nuclear Repulsion	3119.89335403	Eh
Dispersion correction	-0.035527745	Eh

Report data

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