Fenoxycarb_CONF183_water

Title:	Fenoxycarb_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351257
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_CONF183_water
O	-1.737401	-0.573477	-0.033924
O	3.602517	-1.217903	1.150940
O	-4.875208	2.624851	1.162557
O	-4.481949	2.865004	-1.047587
N	-4.269137	0.852412	-0.010858
C	-2.188361	0.159287	-1.161767
C	-3.700012	0.150524	-1.137116
C	-0.407095	-0.698353	0.177388
C	2.286606	-1.065445	0.775216
C	-0.025092	-1.473246	1.271749
C	0.573742	-0.110737	-0.616482
C	1.313569	-1.663038	1.563748
C	1.917141	-0.288777	-0.310168
C	4.541583	-1.578798	0.222048
C	-4.534008	2.170023	-0.047684
C	4.251236	-2.379723	-0.876380
C	5.840337	-1.141807	0.452383
C	-5.344090	3.975726	1.270973
C	5.273025	-2.730412	-1.748192
C	6.851469	-1.508277	-0.423030
C	6.574067	-2.298087	-1.530809
C	-6.798215	4.105505	0.882399
H	-1.815180	1.188430	-1.134593
H	-1.837783	-0.304588	-2.089754
H	-4.062623	0.594639	-2.062021
H	-4.064177	-0.876916	-1.123776
H	-0.783086	-1.935494	1.891407
H	0.318632	0.497122	-1.473479
H	1.600079	-2.270684	2.412631
H	2.665988	0.188447	-0.929709
H	-4.240339	0.398187	0.889190
H	3.244898	-2.734549	-1.057558
H	6.055141	-0.521194	1.313026
H	-4.714120	4.646893	0.687190
H	-5.207630	4.228552	2.320753
H	5.044122	-3.352978	-2.603148
H	7.861070	-1.164716	-0.239468
H	7.363757	-2.575728	-2.215768
H	-6.965635	3.879782	-0.170035
H	-7.428465	3.449449	1.482544
H	-7.125351	5.130624	1.057807

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	1.352760
O1	C6	1.418569
O2	C9	1.376965
O2	C14	1.369281
O3	C15	1.337150
O3	C18	1.434039
O4	C15	1.218817
N5	C15	1.344474
N5	H31	1.008581
N5	C7	1.443955
C6	H23	1.095052
C6	H24	1.095100
C6	C7	1.511877
C7	H26	1.090150
C7	H25	1.088198
C8	C10	1.394278
C8	C11	1.391964
C9	C13	1.384838
C9	C12	1.387696
C10	C12	1.383220
C10	H27	1.082684
C11	C13	1.389333
C11	H28	1.081211
C12	H29	1.082554
C13	H30	1.082749
C14	C16	1.390081
C14	C17	1.389524
C16	C19	1.388197
C16	H32	1.082332
C17	H33	1.082593
C17	C20	1.386736
C18	H35	1.088384
C18	H34	1.090014
C18	C22	1.510732
C19	C21	1.388118
C19	H36	1.082097
C20	C21	1.388498
C20	H37	1.082138
C21	H38	1.081602
C22	H41	1.090255
C22	H39	1.089311
C22	H40	1.089862

Solvation input


CPCM Dielectric	-0.03544656Eh
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	-1015.02134781	Eh
Nuclear Repulsion	1633.33408883	Eh
Electronic Energy	-2648.35543664	Eh
One Electron Energy	-4624.89221078	Eh
Two Electron Energy	1976.53677413	Eh
Potential Energy	-2025.64398295	Eh
Kinetic Energy	1010.62263514	Eh
Virial Ratio	2.00435248
Dispersion correction	-0.015783720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.55722	13.20387	-0.35335
y	7.81924	-8.34093	-0.52168
z	-2.93614	2.88572	-0.05043
μ [Debye]			1.60667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02134781	Eh
Final Single Point Energy	-1015.03713153
CPCM Dielectric	-0.03544656	Eh
Nuclear Repulsion	1633.33408883	Eh
Dispersion correction	-0.015783720	Eh

Report data

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