Fenoxycarb_CONF77_octanol

Title:	Fenoxycarb_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351300
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF77_octanol
O	-2.583591	-2.230885	-0.148344
O	2.205238	0.481750	-0.382917
O	-2.250995	2.165738	0.882341
O	-3.764230	1.700181	-0.728167
N	-3.446978	0.316840	1.040778
C	-3.790698	-1.585127	-0.529172
C	-4.343525	-0.721840	0.593014
C	-1.416327	-1.539965	-0.241940
C	1.041974	-0.243561	-0.331030
C	-0.531671	-1.630021	0.829508
C	-1.053731	-0.805123	-1.365634
C	0.692066	-0.983586	0.790599
C	0.176889	-0.165215	-1.409028
C	3.394839	-0.120093	-0.091282
C	-3.194255	1.415221	0.307935
C	3.644403	-1.462900	-0.351452
C	4.388180	0.689980	0.445627
C	-1.894022	3.401820	0.252983
C	4.895461	-1.988802	-0.060261
C	5.635758	0.151663	0.722276
C	5.895434	-1.190318	0.477462
C	-0.886397	3.217433	-0.857909
H	-3.667712	-1.002752	-1.444663
H	-4.507790	-2.377506	-0.748482
H	-5.289611	-0.289250	0.260969
H	-4.570112	-1.344985	1.457850
H	-0.811526	-2.200513	1.706549
H	-1.709236	-0.732081	-2.223523
H	1.358851	-1.048198	1.641741
H	0.456715	0.405479	-2.285634
H	-2.863876	0.132126	1.841826
H	2.879664	-2.098488	-0.779751
H	4.181998	1.734964	0.642125
H	-1.466523	4.002666	1.055305
H	-2.785890	3.919958	-0.103813
H	5.086429	-3.034930	-0.262938
H	6.406197	0.786997	1.140197
H	6.867961	-1.608701	0.700840
H	0.018231	2.724483	-0.499982
H	-1.290945	2.644680	-1.692028
H	-0.598133	4.197919	-1.240734

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.359646
O1	C6	1.420965
O2	C14	1.364704
O2	C9	1.371842
O3	C18	1.432278
O3	C15	1.335274
O4	C15	1.216380
N5	H31	1.007872
N5	C15	1.344384
N5	C7	1.443311
C6	H23	1.091975
C6	H24	1.090955
C6	C7	1.519929
C7	H25	1.092001
C7	H26	1.089767
C8	C11	1.390740
C8	C10	1.392382
C9	C13	1.384410
C9	C12	1.388569
C10	H27	1.083042
C10	C12	1.384530
C11	H28	1.082125
C11	C13	1.387729
C12	H29	1.083153
C13	H30	1.082789
C14	C17	1.389682
C14	C16	1.390360
C16	C19	1.387988
C16	H32	1.082699
C17	C20	1.386640
C17	H33	1.083104
C18	H34	1.089721
C18	H35	1.091421
C18	C22	1.511088
C19	C21	1.388045
C19	H36	1.082557
C20	H37	1.082536
C20	C21	1.388625
C21	H38	1.082012
C22	H40	1.089706
C22	H41	1.091331
C22	H39	1.090625

Solvation input


CPCM Dielectric	-0.02955062Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02378968	Eh
Nuclear Repulsion	1791.11471002	Eh
Electronic Energy	-2806.13849970	Eh
One Electron Energy	-4940.74982649	Eh
Two Electron Energy	2134.61132679	Eh
Potential Energy	-2025.67115875	Eh
Kinetic Energy	1010.64736908	Eh
Virial Ratio	2.00433031
Dispersion correction	-0.020952936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22262	2.35020	0.12759
y	4.52425	-4.92768	-0.40343
z	-0.65631	1.61351	0.95720
μ [Debye]			2.66012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02378968	Eh
Final Single Point Energy	-1015.04474261
CPCM Dielectric	-0.02955062	Eh
Nuclear Repulsion	1791.11471002	Eh
Dispersion correction	-0.020952936	Eh

Report data

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