Fenvalerate_CONF19_gas

Title:	Fenvalerate_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419484
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_CONF19_gas
Cl	-2.607737	-3.094743	0.098070
O	2.872131	0.728515	0.847227
O	3.484151	0.391014	-1.276883
O	-2.187657	0.719258	0.391216
N	2.336091	3.358509	2.780418
C	3.204166	-1.504382	0.204583
C	4.096026	-2.385137	-0.682776
C	1.738542	-1.892410	0.177400
C	5.564127	-1.996197	-0.531888
C	3.903871	-3.858312	-0.337589
C	3.241086	-0.044566	-0.188106
C	0.986410	-1.761169	-0.986571
C	1.112089	-2.374221	1.319459
C	2.468035	2.052260	0.521828
C	-0.351830	-2.115993	-1.014976
C	-0.225220	-2.738308	1.306286
C	1.129444	2.048198	-0.177071
C	-0.948493	-2.610138	0.133144
C	0.050023	1.414530	0.425520
C	0.989428	2.649664	-1.417441
C	-1.174934	1.387078	-0.220929
C	2.400076	2.769518	1.796594
C	-0.242469	2.618856	-2.053921
C	-1.325970	1.988897	-1.467051
C	-3.462643	1.206649	0.295909
C	-3.747034	2.547004	0.527223
C	-4.477692	0.307471	0.007930
C	-5.060606	2.982951	0.458383
C	-5.788619	0.756815	-0.049260
C	-6.085855	2.093706	0.168196
H	3.553329	-1.589108	1.239495
H	3.802148	-2.231985	-1.725463
H	5.756381	-0.966436	-0.829550
H	5.896430	-2.118720	0.501738
H	6.194475	-2.633800	-1.152441
H	2.880046	-4.192957	-0.501005
H	4.155291	-4.055630	0.707355
H	4.556085	-4.480068	-0.951586
H	1.439124	-1.367207	-1.887997
H	1.674566	-2.473614	2.239516
H	3.215904	2.547482	-0.105972
H	-0.926103	-2.005456	-1.924200
H	-0.698693	-3.117588	2.201073
H	0.147461	0.934990	1.392013
H	1.836944	3.126972	-1.891429
H	-0.357906	3.079390	-3.025834
H	-2.280834	1.962447	-1.975931
H	-2.952917	3.243494	0.765426
H	-4.235281	-0.733412	-0.159907
H	-5.282525	4.026065	0.641189
H	-6.580719	0.054218	-0.272765
H	-7.109156	2.440214	0.117817

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	1.728920
O2	C14	1.421787
O2	C11	1.343762
O3	C11	1.197600
O4	C25	1.368292
O4	C21	1.358791
N5	C22	1.148440
C6	H31	1.095507
C6	C11	1.512161
C6	C8	1.516364
C6	C7	1.535757
C7	C10	1.525229
C7	H32	1.094082
C7	C9	1.526225
C8	C13	1.388843
C8	C12	1.392033
C9	H35	1.090395
C9	H34	1.092621
C9	H33	1.089023
C10	H37	1.092728
C10	H38	1.090393
C10	H36	1.089454
C12	C15	1.384772
C12	H39	1.082924
C13	H40	1.082942
C13	C16	1.386048
C14	H41	1.094845
C14	C22	1.464277
C14	C17	1.510067
C15	H42	1.081063
C15	C18	1.385051
C16	H43	1.081052
C16	C18	1.384129
C17	C20	1.385599
C17	C19	1.389173
C19	C21	1.385341
C19	H44	1.083310
C20	H45	1.082022
C20	C23	1.386949
C21	C24	1.392055
C23	H46	1.081680
C23	C24	1.383922
C24	H47	1.082323
C25	C26	1.389581
C25	C27	1.386282
C26	H48	1.082802
C26	C28	1.385735
C27	C29	1.386979
C27	H49	1.081836
C28	C30	1.387840
C28	H50	1.082013
C29	H51	1.082137
C29	C30	1.386692
C30	H52	1.081550

Total SCF energy

	Value	Units
Total Energy	-1706.63086256	Eh
Nuclear Repulsion	3030.11093293	Eh
Electronic Energy	-4736.74179548	Eh
One Electron Energy	-8354.67283843	Eh
Two Electron Energy	3617.93104295	Eh
Potential Energy	-3407.23987378	Eh
Kinetic Energy	1700.60901122	Eh
Virial Ratio	2.00354100
Dispersion correction	-0.032500925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45932	-17.58130	-0.12198
y	-5.63723	5.03766	-0.59957
z	-6.93932	5.88761	-1.05172
μ [Debye]			3.09272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63086256	Eh
Final Single Point Energy	-1706.66336348
Nuclear Repulsion	3030.11093293	Eh
Dispersion correction	-0.032500925	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License