Fenvalerate_CONF73_gas

Title:	Fenvalerate_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412649
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_CONF73_gas
Cl	-2.073055	-3.523767	3.135291
O	1.945469	0.540042	-0.323832
O	3.890951	-0.251740	0.433179
O	-2.420353	3.064782	-0.709067
N	2.159452	1.864536	2.798721
C	2.319507	-1.772226	-0.602548
C	1.945161	-1.755673	-2.097081
C	1.196267	-2.211034	0.314148
C	3.098596	-1.233626	-2.948703
C	1.544490	-3.156328	-2.546045
C	2.841320	-0.440332	-0.106914
C	1.456066	-3.118886	1.333732
C	-0.097260	-1.710600	0.191844
C	2.243748	1.828821	0.183295
C	0.461025	-3.528873	2.207598
C	-1.102921	-2.109664	1.055022
C	1.210667	2.780133	-0.365433
C	-0.817782	-3.019931	2.060242
C	-0.135379	2.450606	-0.268574
C	1.603590	3.973584	-0.948828
C	-1.086761	3.317470	-0.783327
C	2.204719	1.824300	1.651772
C	0.639323	4.845534	-1.436237
C	-0.702769	4.520804	-1.365359
C	-2.874069	1.777215	-0.771812
C	-3.816125	1.379160	0.163751
C	-2.455266	0.904413	-1.769661
C	-4.350425	0.100994	0.093809
C	-2.989453	-0.373435	-1.821795
C	-3.937878	-0.781457	-0.893450
H	3.152697	-2.470264	-0.477994
H	1.089567	-1.089640	-2.241726
H	3.348702	-0.195559	-2.725474
H	4.000310	-1.832165	-2.804092
H	2.842327	-1.278767	-4.007722
H	1.261852	-3.155285	-3.599416
H	0.700515	-3.544950	-1.977317
H	2.374362	-3.857168	-2.430637
H	2.456589	-3.515486	1.455316
H	-0.346257	-1.000519	-0.585943
H	3.247312	2.143693	-0.120668
H	0.681575	-4.236474	2.994510
H	-2.100712	-1.709019	0.941506
H	-0.438439	1.528306	0.211659
H	2.653188	4.227455	-1.023822
H	0.938733	5.780350	-1.890275
H	-1.458596	5.189850	-1.754739
H	-4.129078	2.070928	0.934455
H	-1.727075	1.222268	-2.505122
H	-5.087601	-0.206985	0.823204
H	-2.666931	-1.052564	-2.600305
H	-4.353447	-1.778780	-0.941921

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	1.727800
O2	C14	1.416721
O2	C11	1.345636
O3	C11	1.195405
O4	C25	1.366610
O4	C21	1.359350
N5	C22	1.148547
C6	C7	1.540791
C6	H31	1.094064
C6	C8	1.514778
C6	C11	1.513897
C7	H32	1.093875
C7	C10	1.524448
C7	C9	1.525846
C8	C12	1.389691
C8	C13	1.392338
C9	H35	1.090519
C9	H34	1.091902
C9	H33	1.090856
C10	H37	1.089391
C10	H36	1.090631
C10	H38	1.092329
C12	H39	1.083107
C12	C15	1.386304
C13	H40	1.082205
C13	C16	1.384082
C14	H41	1.094842
C14	C22	1.469003
C14	C17	1.507764
C15	C18	1.384227
C15	H42	1.081005
C16	C18	1.385770
C16	H43	1.081198
C17	C20	1.385303
C17	C19	1.389176
C19	H44	1.083100
C19	C21	1.386200
C20	H45	1.082465
C20	C23	1.388407
C21	C24	1.390764
C23	C24	1.382637
C23	H46	1.081516
C24	H47	1.081903
C25	C26	1.386072
C25	C27	1.390281
C26	C28	1.387111
C26	H48	1.081881
C27	H49	1.082680
C27	C29	1.385990
C28	H50	1.081802
C28	C30	1.386937
C29	H51	1.082273
C29	C30	1.388458
C30	H52	1.081527

Total SCF energy

	Value	Units
Total Energy	-1706.62909359	Eh
Nuclear Repulsion	3028.01916605	Eh
Electronic Energy	-4734.64825964	Eh
One Electron Energy	-8349.98876468	Eh
Two Electron Energy	3615.34050504	Eh
Potential Energy	-3407.23578837	Eh
Kinetic Energy	1700.60669478	Eh
Virial Ratio	2.00354132
Dispersion correction	-0.031949415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94813	-9.35426	-0.40613
y	-3.42712	3.37474	-0.05237
z	-27.13898	24.90482	-2.23416
μ [Debye]			5.77338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62909359	Eh
Final Single Point Energy	-1706.66104301
Nuclear Repulsion	3028.01916605	Eh
Dispersion correction	-0.031949415	Eh

Report data

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