Fenvalerate_CONF52_octanol

Title:	Fenvalerate_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412604
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_CONF52_octanol
Cl	-2.837923	-3.364828	1.710373
O	2.219354	0.499909	-0.131820
O	3.724699	-0.104042	1.395280
O	-2.195718	2.468216	-1.709080
N	1.443151	1.998051	2.822030
C	2.725357	-1.799187	-0.015492
C	3.032733	-1.936659	-1.519675
C	1.317447	-2.192516	0.386076
C	4.458439	-1.484114	-1.817010
C	2.827545	-3.380542	-1.961041
C	2.977537	-0.402234	0.502845
C	0.198089	-1.795677	-0.342753
C	1.122025	-2.948230	1.536905
C	2.234897	1.840270	0.331447
C	-1.079609	-2.148612	0.060308
C	-0.149831	-3.311858	1.955113
C	1.266897	2.628925	-0.515321
C	-1.243730	-2.907528	1.208858
C	-0.024573	2.141977	-0.693812
C	1.660498	3.830850	-1.080244
C	-0.927944	2.881622	-1.440943
C	1.806619	1.901431	1.736400
C	0.745317	4.557144	-1.832237
C	-0.545218	4.093118	-2.010596
C	-2.868285	1.601919	-0.888628
C	-2.866964	1.728110	0.495105
C	-3.628831	0.621294	-1.509938
C	-3.629837	0.852113	1.254066
C	-4.401100	-0.235560	-0.738496
C	-4.400100	-0.129489	0.645302
H	3.424442	-2.444421	0.523697
H	2.347885	-1.302234	-2.089340
H	4.622567	-0.429043	-1.588064
H	5.185613	-2.065802	-1.245884
H	4.688161	-1.616882	-2.875003
H	3.081960	-3.497122	-3.015425
H	1.794774	-3.708352	-1.838056
H	3.462881	-4.062052	-1.390512
H	0.304975	-1.208638	-1.245506
H	1.976244	-3.266307	2.122246
H	3.239477	2.269323	0.265708
H	-1.936495	-1.833374	-0.520300
H	-0.277396	-3.904338	2.851088
H	-0.315733	1.198282	-0.248376
H	2.668225	4.199420	-0.937833
H	1.040385	5.496641	-2.280375
H	-1.259528	4.659874	-2.594625
H	-2.286014	2.500185	0.984063
H	-3.624850	0.540537	-2.589893
H	-3.625775	0.947864	2.332124
H	-5.001341	-0.993109	-1.225905
H	-4.997847	-0.802626	1.244650

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	1.732655
O2	C14	1.418247
O2	C11	1.338470
O3	C11	1.201503
O4	C21	1.360166
O4	C25	1.369656
N5	C22	1.148929
C6	H31	1.093513
C6	C8	1.515973
C6	C7	1.541410
C6	C11	1.511207
C7	C9	1.525071
C7	C10	1.523714
C7	H32	1.093632
C8	C13	1.390576
C8	C12	1.393426
C9	H33	1.092030
C9	H34	1.092395
C9	H35	1.090756
C10	H36	1.090891
C10	H37	1.090505
C10	H38	1.092525
C12	C15	1.385472
C12	H39	1.082129
C13	H40	1.083276
C13	C16	1.387350
C14	H41	1.094344
C14	C22	1.470053
C14	C17	1.508647
C15	C18	1.386382
C15	H42	1.082005
C16	C18	1.384556
C16	H43	1.081701
C17	C20	1.385165
C17	C19	1.391716
C19	H44	1.083396
C19	C21	1.386131
C20	H45	1.082422
C20	C23	1.389443
C21	C24	1.392374
C23	H46	1.081918
C23	C24	1.382972
C24	H47	1.082839
C25	C27	1.387833
C25	C26	1.389476
C26	H48	1.082905
C26	C28	1.387576
C27	C29	1.387703
C27	H49	1.082978
C28	H50	1.082309
C28	C30	1.388323
C29	H51	1.082468
C29	C30	1.387858
C30	H52	1.081496

Solvation input


CPCM Dielectric	-0.03384459Eh
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	-1706.65633574	Eh
Nuclear Repulsion	3035.78749352	Eh
Electronic Energy	-4742.44382926	Eh
One Electron Energy	-8366.12795508	Eh
Two Electron Energy	3623.68412583	Eh
Potential Energy	-3407.19219440	Eh
Kinetic Energy	1700.53585865	Eh
Virial Ratio	2.00359915
Dispersion correction	-0.032032612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41898	-16.81002	0.60895
y	-3.86481	3.76957	-0.09524
z	-16.81088	14.33075	-2.48014
μ [Debye]			6.49576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65633574	Eh
Final Single Point Energy	-1706.68836836
CPCM Dielectric	-0.03384459	Eh
Nuclear Repulsion	3035.78749352	Eh
Dispersion correction	-0.032032612	Eh

Report data

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