Fenvalerate_CONF27_octanol

Title:	Fenvalerate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459745
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_CONF27_octanol
Cl	-2.905407	-3.384736	-0.208125
O	2.238334	0.643923	1.029325
O	3.568926	0.482901	-0.753643
O	-2.197127	1.735144	-1.374935
N	1.327819	3.011233	3.132814
C	2.800477	-1.532191	0.374744
C	3.781091	-2.385380	-0.458163
C	1.352775	-1.949075	0.239822
C	3.903617	-3.776418	0.154939
C	3.437124	-2.496978	-1.938436
C	2.936278	-0.049835	0.116178
C	0.570063	-1.534274	-0.835803
C	0.780315	-2.792689	1.185929
C	2.170435	2.052802	0.852781
C	-0.742968	-1.957209	-0.973669
C	-0.528690	-3.233579	1.059949
C	1.217660	2.438356	-0.253373
C	-1.278644	-2.815401	-0.026482
C	-0.061399	1.893829	-0.261571
C	1.624153	3.318029	-1.244331
C	-0.942670	2.254586	-1.270217
C	1.700260	2.574606	2.138172
C	0.732122	3.665334	-2.249636
C	-0.549909	3.143276	-2.265179
C	-2.912963	1.384400	-0.260452
C	-2.947209	2.177088	0.880953
C	-3.666673	0.222755	-0.339711
C	-3.733143	1.782660	1.953904
C	-4.460695	-0.150288	0.735498
C	-4.491110	0.620810	1.888585
H	3.078414	-1.666177	1.426768
H	4.759441	-1.902359	-0.371315
H	4.197575	-3.732738	1.205492
H	2.965376	-4.331474	0.092768
H	4.660534	-4.359273	-0.372295
H	4.233919	-3.031457	-2.458695
H	3.327999	-1.529608	-2.427200
H	2.516763	-3.061071	-2.098663
H	0.975967	-0.872229	-1.591432
H	1.361909	-3.117686	2.039965
H	3.161509	2.479568	0.667528
H	-1.332115	-1.623854	-1.817379
H	-0.952770	-3.895169	1.803388
H	-0.363549	1.197848	0.511809
H	2.625203	3.729768	-1.232918
H	1.037184	4.351746	-3.028332
H	-1.247151	3.416347	-3.047254
H	-2.372663	3.093077	0.940952
H	-3.636037	-0.379863	-1.238457
H	-3.755751	2.396498	2.845078
H	-5.048534	-1.056341	0.671344
H	-5.103557	0.321221	2.728816

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	1.733059
O2	C11	1.342484
O2	C14	1.421520
O3	C11	1.200267
O4	C25	1.370224
O4	C21	1.361781
N5	C22	1.148333
C6	C11	1.510853
C6	H31	1.096337
C6	C8	1.512560
C6	C7	1.543784
C7	C10	1.523803
C7	H32	1.094541
C7	C9	1.525088
C8	C13	1.390868
C8	C12	1.393437
C9	H34	1.091901
C9	H33	1.091779
C9	H35	1.091155
C10	H36	1.091430
C10	H38	1.091301
C10	H37	1.089313
C12	H39	1.083530
C12	C15	1.386337
C13	C16	1.386993
C13	H40	1.083168
C14	H41	1.094840
C14	C22	1.464778
C14	C17	1.509970
C15	C18	1.385859
C15	H42	1.081696
C16	C18	1.384787
C16	H43	1.081779
C17	C20	1.386023
C17	C19	1.390169
C19	C21	1.387138
C19	H44	1.083421
C20	H45	1.082479
C20	C23	1.388156
C21	C24	1.390676
C23	C24	1.384337
C23	H46	1.081939
C24	H47	1.082754
C25	C26	1.390084
C25	C27	1.387004
C26	H48	1.082931
C26	C28	1.387260
C27	H49	1.082512
C27	C29	1.387698
C28	C30	1.388768
C28	H50	1.082358
C29	C30	1.387489
C29	H51	1.081944
C30	H52	1.082050

Solvation input


CPCM Dielectric	-0.03153254Eh
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	-1706.65526820	Eh
Nuclear Repulsion	3061.38122643	Eh
Electronic Energy	-4768.03649463	Eh
One Electron Energy	-8417.54066894	Eh
Two Electron Energy	3649.50417431	Eh
Potential Energy	-3407.19711461	Eh
Kinetic Energy	1700.54184641	Eh
Virial Ratio	2.00359498
Dispersion correction	-0.033115919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26211	-17.32971	0.93240
y	-7.60597	6.96758	-0.63839
z	-4.38669	3.81759	-0.56910
μ [Debye]			3.21593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6552682	Eh
Final Single Point Energy	-1706.68838412
CPCM Dielectric	-0.03153254	Eh
Nuclear Repulsion	3061.38122643	Eh
Dispersion correction	-0.033115919	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License