Fenvalerate_CONF112_octanol

Title:	Fenvalerate_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419454
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_CONF112_octanol
Cl	5.290673	-4.642011	2.606882
O	1.267941	0.199792	0.314443
O	1.670520	0.141289	-1.878457
O	-3.235411	2.636861	0.257554
N	1.883931	2.211601	2.843662
C	1.082989	-1.905624	-0.735110
C	-0.365564	-2.167889	-0.266821
C	2.137616	-2.565715	0.127522
C	-1.366201	-1.475331	-1.185863
C	-0.637560	-3.666516	-0.223695
C	1.375212	-0.427963	-0.862837
C	2.135115	-2.462269	1.517123
C	3.141324	-3.313957	-0.476312
C	1.504635	1.602306	0.330982
C	3.101447	-3.095226	2.281876
C	4.118063	-3.953159	0.273622
C	0.344313	2.386540	-0.231290
C	4.087754	-3.838232	1.652420
C	-0.939251	2.155000	0.251013
C	0.561889	3.313345	-1.238814
C	-2.002625	2.867162	-0.279359
C	1.718353	1.928530	1.743028
C	-0.511834	4.028068	-1.751542
C	-1.795117	3.814043	-1.277840
C	-4.334132	2.591597	-0.559337
C	-5.496244	3.188606	-0.093977
C	-4.314817	1.930439	-1.781419
C	-6.650653	3.122734	-0.861440
C	-5.473636	1.882682	-2.542467
C	-6.643695	2.477449	-2.089952
H	1.178117	-2.307537	-1.747667
H	-0.492307	-1.767423	0.743292
H	-2.387082	-1.694235	-0.869386
H	-1.263123	-0.388086	-1.184985
H	-1.259398	-1.818735	-2.217438
H	-0.509329	-4.120486	-1.209385
H	-1.663163	-3.857346	0.096145
H	0.020386	-4.189265	0.470990
H	1.368739	-1.896221	2.029178
H	3.163517	-3.410860	-1.554882
H	2.425518	1.852586	-0.205700
H	3.079707	-3.009083	3.359861
H	4.885605	-4.535301	-0.217336
H	-1.121783	1.429135	1.035457
H	1.561181	3.480193	-1.620019
H	-0.348650	4.760381	-2.530999
H	-2.622519	4.383653	-1.681647
H	-5.496542	3.696966	0.861900
H	-3.411755	1.452143	-2.139741
H	-7.557342	3.587781	-0.497105
H	-5.459120	1.369487	-3.495152
H	-7.543697	2.434692	-2.688928

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	1.733226
O2	C14	1.422443
O2	C11	1.338496
O3	C11	1.201141
O4	C25	1.369871
O4	C21	1.364212
N5	C22	1.148451
C6	C7	1.544792
C6	C11	1.511685
C6	C8	1.513966
C6	H31	1.093552
C7	C9	1.524975
C7	H32	1.093968
C7	C10	1.523721
C8	C13	1.389932
C8	C12	1.393448
C9	H33	1.090997
C9	H34	1.092121
C9	H35	1.092465
C10	H37	1.091135
C10	H36	1.092756
C10	H38	1.090297
C12	C15	1.385381
C12	H39	1.081639
C13	H40	1.083142
C13	C16	1.387443
C14	H41	1.094848
C14	C22	1.464913
C14	C17	1.509145
C15	C18	1.386028
C15	H42	1.081640
C16	H43	1.081226
C16	C18	1.383911
C17	C20	1.386150
C17	C19	1.390598
C19	C21	1.385364
C19	H44	1.084228
C20	H45	1.082469
C20	C23	1.388020
C21	C24	1.391620
C23	C24	1.384563
C23	H46	1.081880
C24	H47	1.082640
C25	C26	1.386897
C25	C27	1.389600
C26	H48	1.082650
C26	C28	1.387804
C27	H49	1.082905
C27	C29	1.387204
C28	C30	1.387690
C28	H50	1.082171
C29	H51	1.082215
C29	C30	1.388364
C30	H52	1.081945

Solvation input


CPCM Dielectric	-0.03295203Eh
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	-1706.65686870	Eh
Nuclear Repulsion	2865.24682607	Eh
Electronic Energy	-4571.90369476	Eh
One Electron Energy	-8024.66572795	Eh
Two Electron Energy	3452.76203319	Eh
Potential Energy	-3407.20303201	Eh
Kinetic Energy	1700.54616332	Eh
Virial Ratio	2.00359338
Dispersion correction	-0.028967110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.22398	27.66254	-1.56145
y	1.53393	-1.62975	-0.09583
z	-17.66166	15.62324	-2.03842
μ [Debye]			6.53120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6568687	Eh
Final Single Point Energy	-1706.68583581
CPCM Dielectric	-0.03295203	Eh
Nuclear Repulsion	2865.24682607	Eh
Dispersion correction	-0.028967110	Eh

Report data

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