Fenvalerate_CONF100_octanol

Title:	Fenvalerate_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412642
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_CONF100_octanol
Cl	2.777708	-5.271226	3.850221
O	0.968768	0.245723	0.403584
O	2.766886	0.421294	-0.906036
O	-2.289073	3.171916	-2.368451
N	-0.308319	1.862971	2.979641
C	1.567070	-1.674000	-0.835773
C	0.155511	-1.857726	-1.432634
C	1.852422	-2.557978	0.360473
C	-0.039412	-0.950967	-2.643428
C	-0.057634	-3.314364	-1.824945
C	1.853924	-0.232997	-0.480514
C	1.001742	-2.617130	1.462440
C	2.993835	-3.353065	0.363491
C	1.118515	1.601760	0.806714
C	1.282096	-3.446726	2.536314
C	3.290195	-4.189131	1.430131
C	0.636495	2.566383	-0.250068
C	2.426960	-4.228368	2.511405
C	-0.640135	2.410170	-0.779278
C	1.472939	3.577658	-0.695492
C	-1.076412	3.288591	-1.760284
C	0.314560	1.727418	2.024544
C	1.021517	4.448201	-1.677915
C	-0.248502	4.311105	-2.210657
C	-3.370957	2.684608	-1.682525
C	-4.167038	1.751106	-2.329278
C	-3.705078	3.150907	-0.416940
C	-5.314745	1.284520	-1.703271
C	-4.847845	2.665836	0.201568
C	-5.657224	1.734517	-0.436069
H	2.289110	-1.928289	-1.616567
H	-0.589852	-1.591573	-0.677446
H	-1.031342	-1.097826	-3.073342
H	0.043551	0.110137	-2.399189
H	0.694099	-1.170491	-3.422725
H	0.687283	-3.639042	-2.555435
H	-1.041774	-3.445986	-2.277217
H	-0.000839	-3.988929	-0.970120
H	0.096971	-2.024528	1.497781
H	3.668274	-3.328180	-0.483824
H	2.157007	1.820952	1.075871
H	0.609127	-3.482243	3.382574
H	4.181814	-4.801395	1.409015
H	-1.280988	1.607671	-0.431590
H	2.467668	3.685476	-0.282645
H	1.665557	5.241658	-2.033104
H	-0.601331	4.989221	-2.977501
H	-3.894778	1.400358	-3.316992
H	-3.087680	3.886962	0.083168
H	-5.939138	0.560417	-2.210613
H	-5.109025	3.027271	1.187815
H	-6.550088	1.365363	0.051068

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	1.732918
O2	C14	1.422594
O2	C11	1.339516
O3	C11	1.201110
O4	C21	1.361627
O4	C25	1.370561
N5	C22	1.148287
C6	C7	1.543534
C6	C11	1.511616
C6	C8	1.514545
C6	H31	1.093455
C7	C10	1.523526
C7	H32	1.093943
C7	C9	1.525198
C8	C13	1.391041
C8	C12	1.393372
C9	H33	1.091017
C9	H34	1.092006
C9	H35	1.092489
C10	H38	1.090408
C10	H37	1.091057
C10	H36	1.092672
C12	C15	1.385653
C12	H39	1.082144
C13	C16	1.387284
C13	H40	1.083250
C14	H41	1.094969
C14	C17	1.509844
C14	C22	1.464665
C15	C18	1.386470
C15	H42	1.081806
C16	C18	1.384149
C16	H43	1.081803
C17	C20	1.385900
C17	C19	1.390773
C19	C21	1.387204
C19	H44	1.084244
C20	H45	1.082383
C20	C23	1.388086
C21	C24	1.390613
C23	H46	1.081906
C23	C24	1.384037
C24	H47	1.082765
C25	C26	1.386889
C25	C27	1.389524
C26	H48	1.082926
C26	C28	1.388099
C27	H49	1.083081
C27	C29	1.386998
C28	C30	1.387656
C28	H50	1.082399
C29	C30	1.388895
C29	H51	1.082374
C30	H52	1.082027

Solvation input


CPCM Dielectric	-0.03225095Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65726016	Eh
Nuclear Repulsion	2907.66536346	Eh
Electronic Energy	-4614.32262362	Eh
One Electron Energy	-8109.60810143	Eh
Two Electron Energy	3495.28547782	Eh
Potential Energy	-3407.19286021	Eh
Kinetic Energy	1700.53560005	Eh
Virial Ratio	2.00359984
Dispersion correction	-0.029223522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03252	13.74028	-0.29224
y	4.36183	-4.36316	-0.00133
z	-23.92475	22.33612	-1.58863
μ [Debye]			4.10573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65726016	Eh
Final Single Point Energy	-1706.68648368
CPCM Dielectric	-0.03225095	Eh
Nuclear Repulsion	2907.66536346	Eh
Dispersion correction	-0.029223522	Eh

Report data

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