Fenoxycarb_CONF143_octanol

Title:	Fenoxycarb_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351402
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_CONF143_octanol
O	-2.649011	-1.906775	-0.818737
O	2.475416	-1.276571	1.105765
O	-1.943855	2.604037	0.115492
O	-3.809438	1.765066	1.070242
N	-3.102933	1.061214	-0.964033
C	-3.807991	-1.247878	-0.335072
C	-4.099184	0.026994	-1.106733
C	-1.421603	-1.677629	-0.300976
C	1.207599	-1.393475	0.593131
C	-1.140446	-0.905702	0.821844
C	-0.368516	-2.313995	-0.961701
C	0.172553	-0.758568	1.254609
C	0.933612	-2.183133	-0.517333
C	3.517649	-0.952257	0.287196
C	-3.014498	1.808370	0.149779
C	4.772071	-1.414524	0.668077
C	3.373748	-0.164702	-0.849625
C	-1.703000	3.452256	1.245063
C	5.884142	-1.087839	-0.092978
C	4.495783	0.145225	-1.606647
C	5.752798	-0.312392	-1.237440
C	-2.534761	4.713135	1.211964
H	-4.634030	-1.941896	-0.500723
H	-3.761196	-1.067074	0.740735
H	-4.180748	-0.204462	-2.168690
H	-5.075585	0.400815	-0.793507
H	-1.916265	-0.408676	1.386706
H	-0.579258	-2.928429	-1.828373
H	0.380201	-0.147888	2.124521
H	1.728893	-2.700437	-1.039932
H	-2.357953	1.108932	-1.641449
H	4.872535	-2.024622	1.557341
H	2.403469	0.211046	-1.148579
H	-0.642980	3.695396	1.180586
H	-1.857219	2.900027	2.173871
H	6.858245	-1.450688	0.209295
H	4.380232	0.756569	-2.492649
H	6.621295	-0.066370	-1.834145
H	-2.233574	5.360579	2.036884
H	-2.381036	5.266326	0.284649
H	-3.599476	4.510326	1.323206

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	C6	1.418207
O1	C8	1.351708
O2	C14	1.364362
O2	C9	1.372523
O3	C15	1.334368
O3	C18	1.432975
O4	C15	1.216987
N5	H31	1.008050
N5	C7	1.443084
N5	C15	1.344113
C6	H23	1.091532
C6	H24	1.091898
C6	C7	1.518405
C7	H26	1.091426
C7	H25	1.089944
C8	C10	1.391275
C8	C11	1.396607
C9	C13	1.389877
C9	C12	1.382744
C10	C12	1.390288
C10	H27	1.080740
C11	C13	1.382073
C11	H28	1.083080
C12	H29	1.082956
C13	H30	1.083137
C14	C17	1.390436
C14	C16	1.390085
C16	H32	1.083099
C16	C19	1.386589
C17	H33	1.082590
C17	C20	1.388560
C18	C22	1.510873
C18	H35	1.091524
C18	H34	1.089457
C19	H36	1.082546
C19	C21	1.388655
C20	C21	1.387737
C20	H37	1.082632
C21	H38	1.082068
C22	H39	1.091050
C22	H41	1.089552
C22	H40	1.090672

Solvation input


CPCM Dielectric	-0.02892813Eh
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	-1015.02508947	Eh
Nuclear Repulsion	1741.81709407	Eh
Electronic Energy	-2756.84218354	Eh
One Electron Energy	-4841.74402834	Eh
Two Electron Energy	2084.90184479	Eh
Potential Energy	-2025.65842856	Eh
Kinetic Energy	1010.63333909	Eh
Virial Ratio	2.00434554
Dispersion correction	-0.018591145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.71353	5.83513	0.12160
y	10.95503	-10.51529	0.43975
z	-0.40471	-0.74759	-1.15230
μ [Debye]			3.15014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02508947	Eh
Final Single Point Energy	-1015.04368062
CPCM Dielectric	-0.02892813	Eh
Nuclear Repulsion	1741.81709407	Eh
Dispersion correction	-0.018591145	Eh

Report data

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