Fenvalerate_CONF13_octanol

Title:	Fenvalerate_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412634
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_CONF13_octanol
Cl	-1.073402	-2.252201	4.000031
O	2.601293	0.831134	-0.574897
O	1.183961	0.074305	-2.130948
O	-2.926061	2.012211	0.143720
N	3.675828	3.812036	0.361478
C	2.468016	-1.501810	-0.817363
C	2.393424	-2.580794	-1.905014
C	1.586456	-1.762009	0.390431
C	3.361196	-2.263093	-3.039853
C	2.708408	-3.948954	-1.311956
C	2.019445	-0.140569	-1.295060
C	2.126740	-1.784204	1.670457
C	0.209912	-1.917478	0.244456
C	1.930347	2.091953	-0.538652
C	1.319242	-1.950359	2.786817
C	-0.611274	-2.080560	1.347858
C	0.724208	1.984346	0.362088
C	-0.047570	-2.088474	2.614405
C	-0.543729	2.113410	-0.181965
C	0.889537	1.649689	1.703455
C	-1.654454	1.880693	0.621430
C	2.917165	3.043418	-0.028027
C	-0.226863	1.442473	2.494640
C	-1.502537	1.542557	1.956343
C	-3.262820	1.477711	-1.069354
C	-4.248502	2.138754	-1.789402
C	-2.699599	0.302918	-1.553659
C	-4.671580	1.618789	-3.003672
C	-3.124910	-0.197883	-2.775909
C	-4.108674	0.453717	-3.506793
H	3.503459	-1.426867	-0.471388
H	1.376886	-2.606575	-2.308891
H	3.152943	-1.304212	-3.516611
H	4.392444	-2.238268	-2.679460
H	3.305231	-3.026321	-3.817560
H	2.689840	-4.714757	-2.088981
H	1.989384	-4.245769	-0.547599
H	3.702454	-3.965244	-0.858141
H	3.194226	-1.662649	1.807289
H	-0.242191	-1.908506	-0.739812
H	1.642454	2.425046	-1.540237
H	1.755586	-1.957656	3.776647
H	-1.679686	-2.189581	1.217749
H	-0.661402	2.380062	-1.225345
H	1.879603	1.543987	2.129990
H	-0.107838	1.179347	3.537158
H	-2.375476	1.360019	2.570169
H	-4.681646	3.050939	-1.398164
H	-1.940789	-0.225418	-0.990601
H	-5.441262	2.135594	-3.562243
H	-2.682224	-1.110932	-3.153038
H	-4.435286	0.055530	-4.458322

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	1.731790
O2	C14	1.428687
O2	C11	1.342158
O3	C11	1.201213
O4	C21	1.364730
O4	C25	1.367715
N5	C22	1.148067
C6	C8	1.517767
C6	C11	1.510757
C6	H31	1.094284
C6	C7	1.533869
C7	C10	1.524072
C7	H32	1.094135
C7	C9	1.524918
C8	C12	1.389556
C8	C13	1.392965
C9	H35	1.091090
C9	H34	1.092690
C9	H33	1.090926
C10	H37	1.090567
C10	H38	1.092859
C10	H36	1.091131
C12	C15	1.387775
C12	H39	1.083063
C13	H40	1.083172
C13	C16	1.385077
C14	C22	1.462817
C14	H41	1.094078
C14	C17	1.509199
C15	H42	1.081764
C15	C18	1.384549
C16	H43	1.081812
C16	C18	1.386350
C17	C20	1.392334
C17	C19	1.385754
C19	C21	1.390435
C19	H44	1.083325
C20	H45	1.083206
C20	C23	1.383930
C21	C24	1.385427
C23	C24	1.388209
C23	H46	1.081779
C24	H47	1.082647
C25	C26	1.388170
C25	C27	1.389931
C26	H48	1.082942
C26	C28	1.387015
C27	H49	1.082574
C27	C29	1.387655
C28	H50	1.082358
C28	C30	1.388304
C29	C30	1.388008
C29	H51	1.082523
C30	H52	1.081959

Solvation input


CPCM Dielectric	-0.03175996Eh
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	-1706.65593425	Eh
Nuclear Repulsion	3070.06715434	Eh
Electronic Energy	-4776.72308859	Eh
One Electron Energy	-8434.31590327	Eh
Two Electron Energy	3657.59281468	Eh
Potential Energy	-3407.20560632	Eh
Kinetic Energy	1700.54967207	Eh
Virial Ratio	2.00359076
Dispersion correction	-0.034385782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78916	-8.93489	-0.14573
y	-14.03608	12.40637	-1.62972
z	-22.95171	22.29077	-0.66094
μ [Debye]			4.48543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65593425	Eh
Final Single Point Energy	-1706.69032003
CPCM Dielectric	-0.03175996	Eh
Nuclear Repulsion	3070.06715434	Eh
Dispersion correction	-0.034385782	Eh

Report data

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