Fenvalerate_CONF103_octanol

Title:	Fenvalerate_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412640
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_CONF103_octanol
Cl	2.438391	-5.342549	3.964152
O	0.976622	0.174514	0.349849
O	2.960361	0.483780	-0.624954
O	-2.353223	3.133327	-2.427059
N	-0.729974	1.569230	2.791048
C	1.893284	-1.676628	-0.793038
C	0.624957	-1.917759	-1.639887
C	2.005766	-2.576561	0.419528
C	0.590090	-0.972583	-2.836520
C	0.579684	-3.365983	-2.110489
C	2.029708	-0.231301	-0.369788
C	0.976523	-2.709355	1.349627
C	3.169779	-3.312708	0.613657
C	0.970108	1.523095	0.807754
C	1.105530	-3.553925	2.440572
C	3.315531	-4.163983	1.699111
C	0.534277	2.483298	-0.272119
C	2.276523	-4.277600	2.606385
C	-0.731237	2.344691	-0.831472
C	1.398165	3.475336	-0.712122
C	-1.136023	3.228610	-1.820569
C	0.016943	1.533877	1.919877
C	0.985184	4.340508	-1.715738
C	-0.279385	4.226993	-2.268452
C	-3.462693	2.799493	-1.694820
C	-4.375289	1.936480	-2.284416
C	-3.707699	3.343034	-0.439209
C	-5.546849	1.619014	-1.611267
C	-4.877588	3.007137	0.226269
C	-5.800781	2.146211	-0.352766
H	2.756812	-1.872900	-1.434220
H	-0.258095	-1.729271	-1.022188
H	-0.289962	-1.168938	-3.450465
H	0.543847	0.079747	-2.547956
H	1.470617	-1.105527	-3.469103
H	1.454949	-3.610955	-2.716834
H	-0.305471	-3.538126	-2.724429
H	0.541507	-4.072199	-1.280642
H	0.049277	-2.164038	1.232493
H	3.982218	-3.230209	-0.098033
H	1.949087	1.811063	1.203759
H	0.295240	-3.646012	3.151363
H	4.227855	-4.731116	1.826890
H	-1.397552	1.558467	-0.493990
H	2.383255	3.575203	-0.275238
H	1.651933	5.117150	-2.066266
H	-0.606055	4.908672	-3.043626
H	-4.171750	1.522680	-3.264333
H	-3.002694	4.025031	0.019809
H	-6.259435	0.948395	-2.074097
H	-5.068018	3.429437	1.204648
H	-6.712188	1.891601	0.171887

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	1.733162
O2	C14	1.424216
O2	C11	1.338489
O3	C11	1.201068
O4	C21	1.363263
O4	C25	1.370599
N5	C22	1.148074
C6	H31	1.093306
C6	C11	1.512191
C6	C8	1.514215
C6	C7	1.544005
C7	C10	1.523440
C7	C9	1.525288
C7	H32	1.094011
C8	C12	1.393578
C8	C13	1.390872
C9	H34	1.092157
C9	H35	1.092320
C9	H33	1.090860
C10	H36	1.092591
C10	H37	1.090896
C10	H38	1.090341
C12	C15	1.385678
C12	H39	1.082070
C13	H40	1.083220
C13	C16	1.387128
C14	H41	1.094598
C14	C22	1.464738
C14	C17	1.509326
C15	C18	1.386515
C15	H42	1.081792
C16	H43	1.081805
C16	C18	1.384049
C17	C19	1.390544
C17	C20	1.387099
C19	C21	1.386895
C19	H44	1.084444
C20	C23	1.387920
C20	H45	1.082240
C21	C24	1.389675
C23	H46	1.081941
C23	C24	1.384743
C24	H47	1.082725
C25	C26	1.387532
C25	C27	1.389973
C26	H48	1.083003
C26	C28	1.387972
C27	C29	1.387202
C27	H49	1.082982
C28	H50	1.082460
C28	C30	1.387892
C29	H51	1.082509
C29	C30	1.388798
C30	H52	1.082012

Solvation input


CPCM Dielectric	-0.03200455Eh
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	-1706.65723632	Eh
Nuclear Repulsion	2891.04015758	Eh
Electronic Energy	-4597.69739390	Eh
One Electron Energy	-8076.46136896	Eh
Two Electron Energy	3478.76397505	Eh
Potential Energy	-3407.18872119	Eh
Kinetic Energy	1700.53148488	Eh
Virial Ratio	2.00360226
Dispersion correction	-0.028792906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84475	9.86815	0.02340
y	5.25103	-5.06826	0.18277
z	-25.13936	23.53306	-1.60630
μ [Debye]			4.10968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65723632	Eh
Final Single Point Energy	-1706.68602922
CPCM Dielectric	-0.03200455	Eh
Nuclear Repulsion	2891.04015758	Eh
Dispersion correction	-0.028792906	Eh

Report data

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