Fenvalerate_CONF75_water

Title:	Fenvalerate_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459812
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_CONF75_water
Cl	0.988438	-5.167593	3.851648
O	1.425589	0.436101	0.441416
O	3.009644	0.375440	-1.129134
O	-2.314255	3.570474	-1.337554
N	0.999443	2.160387	3.218781
C	1.515596	-1.504927	-0.906192
C	0.204256	-1.340690	-1.714879
C	1.370745	-2.388733	0.311899
C	0.416864	-0.458406	-2.940994
C	-0.311454	-2.709439	-2.139251
C	2.087918	-0.151128	-0.562112
C	2.280060	-3.422261	0.509420
C	0.338101	-2.230476	1.234720
C	1.763125	1.784607	0.748099
C	2.175227	-4.281233	1.594407
C	0.218480	-3.077279	2.324735
C	1.065139	2.744948	-0.182970
C	1.140607	-4.099063	2.495331
C	-0.318058	2.677023	-0.314731
C	1.805054	3.665235	-0.908759
C	-0.955161	3.544664	-1.188612
C	1.330948	1.982592	2.132246
C	1.149560	4.536778	-1.768314
C	-0.225429	4.476486	-1.918137
C	-3.036522	2.402784	-1.253876
C	-2.643093	1.254156	-1.928265
C	-4.212651	2.429704	-0.520259
C	-3.434788	0.117856	-1.849821
C	-5.003971	1.290171	-0.463788
C	-4.616981	0.129918	-1.120230
H	2.247630	-1.967708	-1.573455
H	-0.548269	-0.867476	-1.075969
H	-0.482940	-0.450600	-3.557383
H	0.636743	0.579688	-2.685792
H	1.234513	-0.833522	-3.560417
H	0.421654	-3.228061	-2.761260
H	-1.225865	-2.602124	-2.724428
H	-0.541763	-3.350470	-1.288640
H	3.085722	-3.571456	-0.198765
H	-0.401853	-1.450836	1.110347
H	2.845150	1.943006	0.718307
H	2.890339	-5.081947	1.725163
H	-0.590662	-2.940308	3.029248
H	-0.888216	1.960474	0.265492
H	2.881265	3.704276	-0.802270
H	1.716326	5.260092	-2.338683
H	-0.735976	5.149833	-2.594662
H	-1.733330	1.242082	-2.514485
H	-4.509291	3.333938	-0.004218
H	-3.125491	-0.779111	-2.371701
H	-5.924469	1.311709	0.104542
H	-5.233103	-0.757541	-1.066973

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	1.733352
O2	C11	1.338128
O2	C14	1.423536
O3	C11	1.203481
O4	C21	1.367474
O4	C25	1.375562
N5	C22	1.149811
C6	C11	1.509541
C6	C8	1.511900
C6	H31	1.093289
C6	C7	1.549374
C7	C10	1.522998
C7	H32	1.094729
C7	C9	1.525446
C8	C13	1.393914
C8	C12	1.390701
C9	H35	1.092221
C9	H34	1.091382
C9	H33	1.090708
C10	H38	1.089726
C10	H37	1.090915
C10	H36	1.092388
C12	C15	1.387811
C12	H39	1.082994
C13	H40	1.082053
C13	C16	1.385466
C14	C17	1.508751
C14	H41	1.093963
C14	C22	1.463502
C15	H42	1.081492
C15	C18	1.383939
C16	H43	1.081578
C16	C18	1.386890
C17	C20	1.386064
C17	C19	1.391118
C19	H44	1.084058
C19	C21	1.386495
C20	H45	1.082171
C20	C23	1.388558
C21	C24	1.390326
C23	H46	1.081539
C23	C24	1.384441
C24	H47	1.082470
C25	C27	1.386434
C25	C26	1.388860
C26	H48	1.082344
C26	C28	1.387124
C27	H49	1.082558
C27	C29	1.388493
C28	H50	1.082854
C28	C30	1.389255
C29	H51	1.082026
C29	C30	1.388115
C30	H52	1.081677

Solvation input


CPCM Dielectric	-0.03899283Eh
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	-1706.64260092	Eh
Nuclear Repulsion	2979.43342040	Eh
Electronic Energy	-4686.07602132	Eh
One Electron Energy	-8252.62030743	Eh
Two Electron Energy	3566.54428612	Eh
Potential Energy	-3407.16214584	Eh
Kinetic Energy	1700.51954492	Eh
Virial Ratio	2.00360070
Dispersion correction	-0.031945253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.96752	8.64358	-0.32393
y	3.72065	-4.00517	-0.28452
z	-27.89071	25.61250	-2.27821
μ [Debye]			5.89354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64260092	Eh
Final Single Point Energy	-1706.67454617
CPCM Dielectric	-0.03899283	Eh
Nuclear Repulsion	2979.4334204	Eh
Dispersion correction	-0.031945253	Eh

Report data

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