Fenoxycarb_CONF88_water

Title:	Fenoxycarb_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351146
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_CONF88_water
O	-2.747363	-1.961945	-0.922233
O	2.126151	0.087939	0.654692
O	-1.686327	2.052333	0.184122
O	-3.460675	1.295135	1.358639
N	-3.274838	0.935594	-0.875535
C	-3.924345	-1.415164	-0.336937
C	-4.303982	-0.079681	-0.954926
C	-1.543249	-1.473411	-0.497210
C	0.944731	-0.483726	0.242350
C	-0.619915	-1.095667	-1.467264
C	-1.203942	-1.372813	0.847439
C	0.621502	-0.601606	-1.102899
C	0.040741	-0.879368	1.213938
C	3.314793	-0.351395	0.134740
C	-2.852107	1.415791	0.309817
C	4.338757	0.583513	0.048983
C	3.527926	-1.671277	-0.244494
C	-1.121922	2.674394	1.346269
C	5.585538	0.191068	-0.414506
C	4.779544	-2.046395	-0.713863
C	5.812333	-1.122978	-0.802301
C	-1.711644	4.041975	1.599039
H	-4.725193	-2.128466	-0.532958
H	-3.828267	-1.333973	0.747417
H	-4.533516	-0.213218	-2.010574
H	-5.221320	0.269818	-0.478498
H	-0.881920	-1.170912	-2.515162
H	-1.893147	-1.682064	1.622397
H	1.321077	-0.292863	-1.869757
H	0.300463	-0.796960	2.261679
H	-2.616420	0.969124	-1.639343
H	4.159084	1.608566	0.348133
H	2.736464	-2.406421	-0.172463
H	-0.058011	2.750809	1.126141
H	-1.230073	2.025408	2.216353
H	6.381611	0.921570	-0.477207
H	4.944807	-3.074808	-1.007425
H	6.784792	-1.425102	-1.167179
H	-2.771014	3.993448	1.850147
H	-1.193205	4.506249	2.438556
H	-1.589715	4.693363	0.733350

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	1.367187
O1	C6	1.423667
O2	C14	1.369757
O2	C9	1.375711
O3	C18	1.433910
O3	C15	1.334177
O4	C15	1.218581
N5	C15	1.346978
N5	H31	1.008980
N5	C7	1.447834
C6	H24	1.091626
C6	C7	1.519720
C6	H23	1.090221
C7	H26	1.091166
C7	H25	1.088536
C8	C11	1.390442
C8	C10	1.391489
C9	C12	1.388549
C9	C13	1.384815
C10	C12	1.384909
C10	H27	1.082774
C11	H28	1.082220
C11	C13	1.388181
C12	H29	1.082958
C13	H30	1.082593
C14	C16	1.389212
C14	C17	1.389724
C16	C19	1.386830
C16	H32	1.082824
C17	C20	1.388369
C17	H33	1.082607
C18	H34	1.089129
C18	H35	1.090837
C18	C22	1.510610
C19	H36	1.082265
C19	C21	1.388718
C20	H37	1.082185
C20	C21	1.388227
C21	H38	1.081708
C22	H39	1.089805
C22	H40	1.090467
C22	H41	1.090225

Solvation input


CPCM Dielectric	-0.03565688Eh
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	-1015.01694054	Eh
Nuclear Repulsion	1800.73849012	Eh
Electronic Energy	-2815.75543066	Eh
One Electron Energy	-4960.12381172	Eh
Two Electron Energy	2144.36838106	Eh
Potential Energy	-2025.64220520	Eh
Kinetic Energy	1010.62526466	Eh
Virial Ratio	2.00434550
Dispersion correction	-0.021123996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67068	3.98717	0.31649
y	6.81422	-6.81091	0.00331
z	1.38981	-2.48199	-1.09218
μ [Debye]			2.89031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01694054	Eh
Final Single Point Energy	-1015.03806454
CPCM Dielectric	-0.03565688	Eh
Nuclear Repulsion	1800.73849012	Eh
Dispersion correction	-0.021123996	Eh

Report data

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