Fenoxycarb_CONF226_octanol

Title:	Fenoxycarb_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351373
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_CONF226_octanol
O	-2.948039	-1.808444	-0.227596
O	2.350462	-1.327227	1.176076
O	-2.433466	2.361053	0.825128
O	-2.687529	2.000332	-1.388810
N	-3.898332	0.850951	0.145797
C	-3.531425	-1.109932	-1.320830
C	-4.500087	-0.064392	-0.795221
C	-1.632338	-1.618332	0.046360
C	1.051380	-1.370264	0.747962
C	-1.270100	-1.363821	1.364546
C	-0.637953	-1.733563	-0.920887
C	0.064775	-1.243190	1.715150
C	0.699682	-1.612408	-0.573093
C	3.326342	-0.744189	0.419833
C	-2.974268	1.751981	-0.233161
C	4.581819	-1.337352	0.454431
C	3.117881	0.422224	-0.306660
C	-1.333220	3.248686	0.594236
C	5.634029	-0.755804	-0.237705
C	4.177170	0.986464	-1.002935
C	5.437136	0.404090	-0.974591
C	-0.034649	2.499134	0.404442
H	-2.768466	-0.644217	-1.947790
H	-4.073542	-1.825982	-1.943079
H	-4.925161	0.479015	-1.641308
H	-5.331838	-0.548850	-0.284583
H	-2.036337	-1.268971	2.123927
H	-0.892190	-1.947528	-1.951732
H	0.339111	-1.051902	2.745196
H	1.456064	-1.728496	-1.339167
H	-3.976934	0.634063	1.127054
H	4.732647	-2.244703	1.026170
H	2.145259	0.896506	-0.329696
H	-1.287848	3.868917	1.488755
H	-1.541765	3.905471	-0.251490
H	6.611068	-1.220695	-0.204760
H	4.011599	1.895491	-1.567015
H	6.258180	0.851762	-1.518930
H	0.194645	1.878648	1.271322
H	-0.053207	1.866394	-0.483092
H	0.779134	3.215932	0.285109

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	1.357300
O1	C6	1.422469
O2	C14	1.365349
O2	C9	1.368484
O3	C18	1.432391
O3	C15	1.335444
O4	C15	1.216315
N5	C7	1.444118
N5	H31	1.008010
N5	C15	1.345124
C6	C7	1.519120
C6	H23	1.091822
C6	H24	1.092617
C7	H25	1.091715
C7	H26	1.089615
C8	C10	1.390542
C8	C11	1.391994
C9	C12	1.387440
C9	C13	1.388348
C10	H27	1.082947
C10	C12	1.385412
C11	H28	1.083078
C11	C13	1.387410
C12	H29	1.082980
C13	H30	1.082802
C14	C17	1.389880
C14	C16	1.388979
C16	C19	1.387226
C16	H32	1.083014
C17	H33	1.082344
C17	C20	1.387537
C18	H34	1.089454
C18	H35	1.090922
C18	C22	1.511336
C19	H36	1.082504
C19	C21	1.388208
C20	C21	1.388336
C20	H37	1.082557
C21	H38	1.082048
C22	H40	1.090147
C22	H41	1.091001
C22	H39	1.090440

Solvation input


CPCM Dielectric	-0.02975143Eh
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	-1015.02348391	Eh
Nuclear Repulsion	1793.93496889	Eh
Electronic Energy	-2808.95845280	Eh
One Electron Energy	-4946.24197830	Eh
Two Electron Energy	2137.28352550	Eh
Potential Energy	-2025.66771272	Eh
Kinetic Energy	1010.64422881	Eh
Virial Ratio	2.00433313
Dispersion correction	-0.021094734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43094	0.14028	-0.29066
y	6.90489	-6.81034	0.09454
z	-3.02151	3.24082	0.21931
μ [Debye]			0.95619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02348391	Eh
Final Single Point Energy	-1015.04457864
CPCM Dielectric	-0.02975143	Eh
Nuclear Repulsion	1793.93496889	Eh
Dispersion correction	-0.021094734	Eh

Report data

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