Fenoxycarb_CONF218_water

Title:	Fenoxycarb_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351244
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_CONF218_water
O	-2.057504	-0.803706	-0.545489
O	3.065077	-2.450984	0.628310
O	-4.080997	3.317524	-0.636283
O	-4.786662	2.174297	1.177982
N	-4.236413	1.113233	-0.753789
C	-3.058876	-0.703180	0.453862
C	-4.328030	-0.224479	-0.215441
C	-0.815221	-1.200104	-0.189004
C	1.796673	-1.997353	0.338766
C	-0.417516	-1.469121	1.115695
C	0.105558	-1.342668	-1.228806
C	0.893664	-1.856614	1.374509
C	1.401026	-1.744868	-0.970340
C	4.145867	-1.747017	0.166834
C	-4.388236	2.198557	0.026325
C	5.305926	-2.473260	-0.072907
C	4.123086	-0.369935	-0.022045
C	-4.165846	4.564080	0.068830
C	6.447436	-1.815832	-0.507072
C	5.271309	0.272007	-0.465757
C	6.435271	-0.442503	-0.713707
C	-2.962004	4.813501	0.947722
H	-3.239833	-1.677696	0.919937
H	-2.756127	-0.003734	1.240367
H	-4.597330	-0.899673	-1.027315
H	-5.139845	-0.273101	0.508540
H	-1.101948	-1.376644	1.947672
H	-0.203893	-1.144200	-2.247182
H	1.200176	-2.056305	2.393416
H	2.097635	-1.863065	-1.790855
H	-3.778477	1.228470	-1.645021
H	5.312617	-3.545142	0.079802
H	3.226857	0.204859	0.173144
H	-5.094452	4.616951	0.639436
H	-4.222089	5.315487	-0.717560
H	7.347600	-2.386206	-0.695628
H	5.250099	1.343694	-0.614683
H	7.324532	0.065856	-1.061415
H	-2.036334	4.784746	0.371358
H	-3.046786	5.806759	1.390740
H	-2.886261	4.094084	1.763332

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	1.351843
O1	C6	1.418293
O2	C14	1.369904
O2	C9	1.377848
O3	C18	1.434673
O3	C15	1.336238
O4	C15	1.218871
N5	H31	1.008603
N5	C7	1.444883
N5	C15	1.345197
C6	H24	1.095204
C6	H23	1.095287
C6	C7	1.512572
C7	H25	1.089747
C7	H26	1.088832
C8	C10	1.390244
C8	C11	1.396190
C9	C13	1.390699
C9	C12	1.381302
C10	C12	1.391520
C10	H27	1.081289
C11	C13	1.380872
C11	H28	1.082700
C12	H29	1.082588
C13	H30	1.082811
C14	C16	1.389475
C14	C17	1.390162
C16	H32	1.082726
C16	C19	1.386995
C17	C20	1.388303
C17	H33	1.082457
C18	H35	1.089121
C18	C22	1.511257
C18	H34	1.091190
C19	H36	1.082208
C19	C21	1.388841
C20	H37	1.082193
C20	C21	1.388096
C21	H38	1.081718
C22	H39	1.090820
C22	H41	1.090191
C22	H40	1.090878

Solvation input


CPCM Dielectric	-0.03541382Eh
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	-1015.02141696	Eh
Nuclear Repulsion	1655.55596090	Eh
Electronic Energy	-2670.57737786	Eh
One Electron Energy	-4669.33961753	Eh
Two Electron Energy	1998.76223967	Eh
Potential Energy	-2025.63711605	Eh
Kinetic Energy	1010.61569909	Eh
Virial Ratio	2.00435944
Dispersion correction	-0.016030540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98242	6.06454	0.08212
y	11.68467	-11.27117	0.41350
z	1.39210	-2.31855	-0.92645
μ [Debye]			2.58718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02141696	Eh
Final Single Point Energy	-1015.0374475
CPCM Dielectric	-0.03541382	Eh
Nuclear Repulsion	1655.5559609	Eh
Dispersion correction	-0.016030540	Eh

Report data

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