Fenoxycarb_CONF159_water

Title:	Fenoxycarb_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351264
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_CONF159_water
O	-3.178024	-1.583535	0.322591
O	2.311101	-2.048125	0.091776
O	-1.190612	2.188663	-0.470343
O	-2.418528	1.435025	1.269002
N	-3.130265	1.222111	-0.882272
C	-4.020545	-1.102278	-0.713301
C	-4.278683	0.389597	-0.614846
C	-1.832586	-1.645965	0.179176
C	0.940846	-1.884969	0.118426
C	-1.127128	-1.334288	-0.980695
C	-1.131703	-2.080791	1.303997
C	0.255139	-1.457976	-1.005917
C	0.247534	-2.193722	1.277716
C	3.096974	-0.941049	-0.086465
C	-2.257936	1.592816	0.071356
C	2.665414	0.346683	0.206659
C	4.387430	-1.161598	-0.554784
C	-0.203007	2.736915	0.411929
C	3.532028	1.414510	0.015622
C	5.242882	-0.085280	-0.733310
C	4.820890	1.208857	-0.455173
C	-0.594099	4.098926	0.936617
H	-3.644801	-1.372638	-1.703035
H	-4.972657	-1.618716	-0.583351
H	-5.053294	0.635308	-1.341835
H	-4.683494	0.637249	0.365405
H	-1.622908	-0.995327	-1.878863
H	-1.675055	-2.327350	2.207491
H	0.792007	-1.214389	-1.914338
H	0.779248	-2.527967	2.159513
H	-2.824164	1.286877	-1.842009
H	1.667142	0.526404	0.583032
H	4.715751	-2.169140	-0.777071
H	0.696360	2.809854	-0.198049
H	0.005696	2.043463	1.227644
H	3.189027	2.415855	0.243156
H	6.245501	-0.261919	-1.100353
H	5.489521	2.046016	-0.603431
H	0.226150	4.497919	1.534063
H	-0.782765	4.799686	0.123325
H	-1.477515	4.058610	1.573046

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	1.354499
O1	C6	1.419339
O2	C14	1.369300
O2	C9	1.380192
O3	C18	1.433300
O3	C15	1.337031
O4	C15	1.218624
N5	C15	1.344539
N5	H31	1.009449
N5	C7	1.443420
C6	H24	1.090923
C6	H23	1.092635
C6	C7	1.517241
C7	H25	1.090371
C7	H26	1.089080
C8	C11	1.394824
C8	C10	1.392880
C9	C13	1.385627
C9	C12	1.384436
C10	H27	1.080462
C10	C12	1.388019
C11	H28	1.082739
C11	C13	1.384102
C12	H29	1.082955
C13	H30	1.082592
C14	C17	1.390410
C14	C16	1.389395
C16	H32	1.081898
C16	C19	1.388441
C17	C20	1.386409
C17	H33	1.082750
C18	H35	1.090790
C18	H34	1.089153
C18	C22	1.511067
C19	C21	1.387482
C19	H36	1.082642
C20	C21	1.389326
C20	H37	1.082205
C21	H38	1.081611
C22	H40	1.090002
C22	H41	1.089537
C22	H39	1.090388

Solvation input


CPCM Dielectric	-0.04507435Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01803252	Eh
Nuclear Repulsion	1817.38034413	Eh
Electronic Energy	-2832.39837664	Eh
One Electron Energy	-4993.54590122	Eh
Two Electron Energy	2161.14752458	Eh
Potential Energy	-2025.64863786	Eh
Kinetic Energy	1010.63060534	Eh
Virial Ratio	2.00434128
Dispersion correction	-0.021112683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75040	2.14053	-0.60987
y	12.15039	-11.29265	0.85774
z	-1.65255	-0.50214	-2.15469
μ [Debye]			6.09521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01803252	Eh
Final Single Point Energy	-1015.0391452
CPCM Dielectric	-0.04507435	Eh
Nuclear Repulsion	1817.38034413	Eh
Dispersion correction	-0.021112683	Eh

Report data

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