Fenvalerate_CONF27_water

Title:	Fenvalerate_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419386
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_CONF27_water
Cl	-2.914838	-3.386765	-0.208773
O	2.243066	0.653091	1.050087
O	3.549046	0.492462	-0.752344
O	-2.176727	1.717733	-1.393574
N	1.288704	3.027325	3.130513
C	2.784789	-1.523493	0.376323
C	3.756319	-2.377634	-0.465821
C	1.335306	-1.934220	0.244148
C	3.883666	-3.766628	0.150201
C	3.393724	-2.493366	-1.941188
C	2.926526	-0.042173	0.125884
C	0.548138	-1.509810	-0.824520
C	0.769443	-2.789274	1.183861
C	2.172372	2.061710	0.868451
C	-0.763629	-1.936752	-0.962890
C	-0.538142	-3.234114	1.057358
C	1.227629	2.441368	-0.246157
C	-1.291891	-2.808096	-0.023426
C	-0.048514	1.890730	-0.263873
C	1.638841	3.322145	-1.234032
C	-0.921499	2.245957	-1.280947
C	1.686813	2.586933	2.145318
C	0.753932	3.664143	-2.247353
C	-0.525633	3.135276	-2.273547
C	-2.889341	1.364656	-0.271932
C	-2.941914	2.175268	0.855934
C	-3.613624	0.183773	-0.333037
C	-3.719943	1.781005	1.934761
C	-4.399128	-0.190453	0.748528
C	-4.450320	0.600147	1.887843
H	3.066556	-1.665410	1.425950
H	4.735519	-1.895170	-0.390712
H	4.188345	-3.717561	1.197044
H	2.942622	-4.317896	0.100947
H	4.632574	-4.352214	-0.384471
H	4.182719	-3.031549	-2.468605
H	3.277715	-1.527858	-2.431900
H	2.470215	-3.056199	-2.085367
H	0.950190	-0.840451	-1.575559
H	1.357179	-3.120973	2.030746
H	3.163383	2.492425	0.693228
H	-1.356969	-1.599338	-1.801792
H	-0.957078	-3.905596	1.794434
H	-0.353583	1.194183	0.507731
H	2.637756	3.738014	-1.212273
H	1.062015	4.351507	-3.023516
H	-1.216928	3.405034	-3.061559
H	-2.386485	3.103699	0.900772
H	-3.568016	-0.432770	-1.221459
H	-3.757027	2.408002	2.815935
H	-4.965309	-1.110856	0.698963
H	-5.056169	0.300153	2.732302

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	1.732965
O2	C14	1.422040
O2	C11	1.343377
O3	C11	1.201936
O4	C21	1.366493
O4	C25	1.374977
N5	C22	1.150237
C6	C11	1.509012
C6	H31	1.096015
C6	C8	1.512339
C6	C7	1.543578
C7	C10	1.523672
C7	H32	1.094187
C7	C9	1.524797
C8	C13	1.390819
C8	C12	1.393488
C9	H34	1.091735
C9	H33	1.091383
C9	H35	1.090710
C10	H37	1.089248
C10	H36	1.091019
C10	H38	1.091072
C12	H39	1.083396
C12	C15	1.386419
C13	C16	1.386962
C13	H40	1.082900
C14	H41	1.094679
C14	C22	1.463563
C14	C17	1.509646
C15	C18	1.385963
C15	H42	1.081507
C16	C18	1.384819
C16	H43	1.081516
C17	C20	1.385915
C17	C19	1.389985
C19	H44	1.083336
C19	C21	1.386625
C20	H45	1.082244
C20	C23	1.388109
C21	C24	1.390271
C23	C24	1.384801
C23	H46	1.081579
C24	H47	1.082414
C25	C26	1.389942
C25	C27	1.386652
C26	H48	1.082819
C26	C28	1.387314
C27	H49	1.082358
C27	C29	1.388108
C28	C30	1.389272
C28	H50	1.082113
C29	C30	1.387699
C29	H51	1.081739
C30	H52	1.081740

Solvation input


CPCM Dielectric	-0.03693586Eh
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	-1706.64189469	Eh
Nuclear Repulsion	3067.58998104	Eh
Electronic Energy	-4774.23187572	Eh
One Electron Energy	-8430.02812451	Eh
Two Electron Energy	3655.79624879	Eh
Potential Energy	-3407.17115711	Eh
Kinetic Energy	1700.52926242	Eh
Virial Ratio	2.00359455
Dispersion correction	-0.033398397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22907	-17.20993	1.01914
y	-7.61347	6.95011	-0.66336
z	-4.39692	3.88628	-0.51064
μ [Debye]			3.35233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64189469	Eh
Final Single Point Energy	-1706.67529308
CPCM Dielectric	-0.03693586	Eh
Nuclear Repulsion	3067.58998104	Eh
Dispersion correction	-0.033398397	Eh

Report data

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