Fenoxycarb_CONF316_octanol

Title:	Fenoxycarb_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351333
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_CONF316_octanol
O	-1.947697	-1.023013	0.608481
O	3.190896	-2.869185	-0.058546
O	-5.104948	3.413623	-0.794496
O	-4.093712	2.891027	1.154779
N	-4.555952	1.312015	-0.411221
C	-2.462300	0.087270	-0.099959
C	-3.930979	0.209472	0.273113
C	-0.665748	-1.394077	0.404739
C	1.943934	-2.322787	0.105419
C	-0.210558	-2.479227	1.152625
C	0.201451	-0.774966	-0.490721
C	1.087120	-2.934810	1.010663
C	1.499559	-1.246686	-0.644798
C	4.299018	-2.074939	-0.111309
C	-4.540562	2.568199	0.071389
C	5.362574	-2.548266	-0.870534
C	4.411012	-0.878393	0.588008
C	-5.190691	4.796269	-0.431766
C	6.541380	-1.820790	-0.929605
C	5.594156	-0.156252	0.509967
C	6.662787	-0.618618	-0.245583
C	-3.895459	5.539799	-0.662350
H	-1.923409	1.003575	0.167076
H	-2.367749	-0.058717	-1.182007
H	-4.458792	-0.703993	-0.002038
H	-4.041341	0.333784	1.350278
H	-0.879509	-2.963812	1.852991
H	-0.110094	0.071085	-1.088099
H	1.431354	-3.777272	1.597504
H	2.152603	-0.762612	-1.360366
H	-4.907452	1.157354	-1.343318
H	5.264413	-3.483913	-1.407065
H	3.593146	-0.506733	1.192184
H	-5.529537	4.899818	0.600552
H	-5.974345	5.195606	-1.074773
H	7.366464	-2.195756	-1.521711
H	5.678126	0.776187	1.053519
H	7.581097	-0.048919	-0.299017
H	-4.056850	6.601948	-0.472866
H	-3.099755	5.202963	0.001084
H	-3.555783	5.436162	-1.693610

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	1.350034
O1	C6	1.414013
O2	C9	1.371258
O2	C14	1.364384
O3	C15	1.335302
O3	C18	1.432004
O4	C15	1.215577
N5	C15	1.345789
N5	H31	1.008106
N5	C7	1.440314
C6	H23	1.096050
C6	H24	1.095938
C6	C7	1.520241
C7	H26	1.089916
C7	H25	1.090281
C8	C10	1.394303
C8	C11	1.391827
C9	C13	1.385023
C9	C12	1.388585
C10	C12	1.382634
C10	H27	1.082973
C11	C13	1.389728
C11	H28	1.081537
C12	H29	1.082877
C13	H30	1.082974
C14	C16	1.389825
C14	C17	1.390435
C16	C19	1.386468
C16	H32	1.083022
C17	C20	1.388311
C17	H33	1.082619
C18	H34	1.091430
C18	C22	1.511169
C18	H35	1.089514
C19	H36	1.082568
C19	C21	1.388468
C20	C21	1.388024
C20	H37	1.082563
C21	H38	1.081991
C22	H39	1.090922
C22	H41	1.090696
C22	H40	1.089380

Solvation input


CPCM Dielectric	-0.03094771Eh
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	-1015.02693581	Eh
Nuclear Repulsion	1624.45105400	Eh
Electronic Energy	-2639.47798982	Eh
One Electron Energy	-4606.98279781	Eh
Two Electron Energy	1967.50480800	Eh
Potential Energy	-2025.66202974	Eh
Kinetic Energy	1010.63509392	Eh
Virial Ratio	2.00434563
Dispersion correction	-0.015579507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59472	6.92289	-0.67184
y	15.18226	-14.49891	0.68335
z	-3.43513	1.84129	-1.59384
μ [Debye]			4.72711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02693581	Eh
Final Single Point Energy	-1015.04251532
CPCM Dielectric	-0.03094771	Eh
Nuclear Repulsion	1624.451054	Eh
Dispersion correction	-0.015579507	Eh

Report data

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