Fenvalerate_CONF48_water

Title:	Fenvalerate_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412560
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_CONF48_water
Cl	-2.351999	-2.314304	-3.145207
O	2.693588	0.559819	0.445688
O	1.179890	0.142205	2.032884
O	-2.565569	2.082709	-0.346510
N	2.185533	3.209865	2.608640
C	2.128621	-1.715914	0.837231
C	3.542367	-2.136463	0.412946
C	1.047119	-1.941821	-0.202613
C	4.533154	-1.883220	1.544226
C	3.551329	-3.611222	0.028843
C	1.957680	-0.258974	1.206092
C	1.173597	-1.451616	-1.500261
C	-0.138955	-2.572312	0.158937
C	2.323321	1.934149	0.331409
C	0.136065	-1.572320	-2.411096
C	-1.184433	-2.708005	-0.742595
C	1.093117	2.064997	-0.530633
C	-1.040433	-2.191813	-2.019818
C	-0.182008	2.097445	0.017355
C	1.265175	2.044468	-1.910583
C	-1.285204	2.053126	-0.824876
C	2.215167	2.602783	1.631190
C	0.153972	2.033935	-2.738611
C	-1.124493	2.017975	-2.202713
C	-2.858925	1.483742	0.856733
C	-3.728883	2.153649	1.703245
C	-2.352446	0.235697	1.197809
C	-4.093456	1.565757	2.907102
C	-2.712475	-0.332216	2.410780
C	-3.581931	0.327464	3.270425
H	1.860319	-2.286548	1.731051
H	3.850713	-1.555803	-0.460598
H	4.262412	-2.457344	2.433144
H	5.537762	-2.187850	1.248630
H	4.587474	-0.832388	1.832461
H	3.227594	-4.236881	0.863793
H	4.558372	-3.925208	-0.248191
H	2.898876	-3.822071	-0.818989
H	2.085293	-0.964764	-1.820831
H	-0.257906	-2.959388	1.163419
H	3.173276	2.398649	-0.172380
H	0.246154	-1.177738	-3.411962
H	-2.101340	-3.196528	-0.441982
H	-0.319833	2.152548	1.089068
H	2.260820	2.027431	-2.335083
H	0.281219	2.017335	-3.812593
H	-1.993082	1.987925	-2.847882
H	-4.119490	3.123435	1.421875
H	-1.685900	-0.294622	0.529651
H	-4.774088	2.087645	3.566858
H	-2.312647	-1.302174	2.677552
H	-3.860124	-0.121020	4.214691

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	1.732544
O2	C11	1.337982
O2	C14	1.427915
O3	C11	1.203946
O4	C25	1.375723
O4	C21	1.367130
N5	C22	1.151015
C6	H31	1.093857
C6	C7	1.534782
C6	C8	1.517220
C6	C11	1.512598
C7	C10	1.523985
C7	H32	1.093308
C7	C9	1.524987
C8	C12	1.392906
C8	C13	1.391046
C9	H33	1.092289
C9	H34	1.090602
C9	H35	1.090999
C10	H37	1.090629
C10	H38	1.090400
C10	H36	1.092426
C12	H39	1.082118
C12	C15	1.385880
C13	H40	1.083033
C13	C16	1.387154
C14	H41	1.091782
C14	C17	1.507859
C14	C22	1.465674
C15	C18	1.386008
C15	H42	1.081456
C16	C18	1.385095
C16	H43	1.081546
C17	C20	1.390787
C17	C19	1.388268
C19	C21	1.388654
C19	H44	1.081943
C20	H45	1.082497
C20	C23	1.385826
C21	C24	1.387623
C23	H46	1.081621
C23	C24	1.386331
C24	H47	1.082401
C25	C26	1.386429
C25	C27	1.389414
C26	C28	1.388453
C26	H48	1.082695
C27	C29	1.386883
C27	H49	1.082570
C28	C30	1.388175
C28	H50	1.082084
C29	C30	1.389288
C29	H51	1.082519
C30	H52	1.081743

Solvation input


CPCM Dielectric	-0.04296540Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.63933682	Eh
Nuclear Repulsion	3122.98468092	Eh
Electronic Energy	-4829.62401773	Eh
One Electron Energy	-8541.02860695	Eh
Two Electron Energy	3711.40458922	Eh
Potential Energy	-3407.16801780	Eh
Kinetic Energy	1700.52868098	Eh
Virial Ratio	2.00359339
Dispersion correction	-0.035556773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71379	-18.20338	1.51040
y	-11.15568	9.72727	-1.42841
z	9.96003	-11.79435	-1.83432
μ [Debye]			7.04698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63933682	Eh
Final Single Point Energy	-1706.67489359
CPCM Dielectric	-0.0429654	Eh
Nuclear Repulsion	3122.98468092	Eh
Dispersion correction	-0.035556773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License