Fenvalerate_CONF4_water

Title:	Fenvalerate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459800
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF4_water
Cl	-3.052200	-2.515058	-0.453137
O	2.751136	0.725261	0.489077
O	3.600693	-0.198015	-1.371868
O	-1.995185	1.296775	-1.158372
N	4.413009	3.546684	1.045921
C	2.840964	-1.615584	0.438945
C	3.733792	-2.772557	-0.030613
C	1.357823	-1.843105	0.212561
C	5.197574	-2.491521	0.292895
C	3.299019	-4.075192	0.629479
C	3.146319	-0.315447	-0.265290
C	0.862324	-2.104611	-1.062726
C	0.461460	-1.760138	1.271345
C	2.645934	2.012508	-0.114705
C	-0.493162	-2.298736	-1.274244
C	-0.899186	-1.954375	1.077201
C	1.218486	2.485696	0.021620
C	-1.364977	-2.230446	-0.197939
C	0.239202	1.704411	-0.586013
C	0.862331	3.627634	0.721044
C	-1.089472	2.076386	-0.494124
C	3.622808	2.881111	0.541024
C	-0.476542	3.994659	0.793839
C	-1.458816	3.230915	0.189518
C	-3.196313	0.981454	-0.573183
C	-3.332597	0.785233	0.794566
C	-4.273325	0.799127	-1.428324
C	-4.566410	0.402563	1.300202
C	-5.497419	0.405960	-0.908672
C	-5.651822	0.209682	0.456960
H	2.999544	-1.469047	1.511787
H	3.627758	-2.883478	-1.113837
H	5.574859	-1.591771	-0.193268
H	5.340918	-2.374123	1.369328
H	5.825959	-3.321002	-0.033587
H	3.364542	-4.005127	1.717782
H	3.946004	-4.893920	0.312396
H	2.275723	-4.350841	0.373802
H	1.532437	-2.161666	-1.911620
H	0.825663	-1.549387	2.269132
H	2.919696	1.966945	-1.173036
H	-0.862465	-2.505542	-2.269427
H	-1.581448	-1.896400	1.914516
H	0.499747	0.812598	-1.144911
H	1.608136	4.242767	1.207258
H	-0.756230	4.891758	1.329374
H	-2.496093	3.534414	0.247776
H	-2.492290	0.914385	1.464501
H	-4.149625	0.953597	-2.492910
H	-4.673411	0.247618	2.365882
H	-6.335272	0.259547	-1.577800
H	-6.609017	-0.092552	0.860287

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	1.729986
O2	C11	1.344735
O2	C14	1.425702
O3	C11	1.201982
O4	C21	1.367236
O4	C25	1.372801
N5	C22	1.149924
C6	C11	1.509816
C6	H31	1.094354
C6	C8	1.517472
C6	C7	1.534996
C7	C9	1.525220
C7	H32	1.094039
C7	C10	1.523682
C8	C12	1.392933
C8	C13	1.389739
C9	H34	1.092263
C9	H35	1.090641
C9	H33	1.090068
C10	H36	1.092523
C10	H38	1.090178
C10	H37	1.090618
C12	H39	1.083018
C12	C15	1.385556
C13	H40	1.082884
C13	C16	1.388084
C14	C17	1.510000
C14	H41	1.094114
C14	C22	1.462441
C15	C18	1.386779
C15	H42	1.081454
C16	H43	1.081637
C16	C18	1.385337
C17	C20	1.385663
C17	C19	1.392344
C19	C21	1.382817
C19	H44	1.084242
C20	H45	1.082136
C20	C23	1.390175
C21	C24	1.391660
C23	C24	1.383247
C23	H46	1.081577
C24	H47	1.082335
C25	C26	1.388457
C25	C27	1.387251
C26	H48	1.082409
C26	C28	1.387227
C27	H49	1.082823
C27	C29	1.386732
C28	C30	1.387941
C28	H50	1.082188
C29	C30	1.388278
C29	H51	1.082205
C30	H52	1.081776

Solvation input


CPCM Dielectric	-0.03557549Eh
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	-1706.64230232	Eh
Nuclear Repulsion	3050.89971715	Eh
Electronic Energy	-4757.54201947	Eh
One Electron Energy	-8396.35596610	Eh
Two Electron Energy	3638.81394663	Eh
Potential Energy	-3407.16951638	Eh
Kinetic Energy	1700.52721406	Eh
Virial Ratio	2.00359600
Dispersion correction	-0.033412668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.92858	-15.22530	-1.29672
y	-10.90266	10.11234	-0.79033
z	5.64299	-5.01446	0.62853
μ [Debye]			4.17749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64230232	Eh
Final Single Point Energy	-1706.67571499
CPCM Dielectric	-0.03557549	Eh
Nuclear Repulsion	3050.89971715	Eh
Dispersion correction	-0.033412668	Eh

Report data

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