Fenoxycarb_CONF226_water

Title:	Fenoxycarb_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351239
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_water
O	-2.954415	-1.803383	-0.231052
O	2.338919	-1.278768	1.201202
O	-2.409203	2.315887	0.837410
O	-2.699983	2.012783	-1.380618
N	-3.922539	0.856212	0.143133
C	-3.533647	-1.103748	-1.328136
C	-4.507930	-0.061581	-0.810172
C	-1.637484	-1.598301	0.050988
C	1.038311	-1.331013	0.764139
C	-1.285710	-1.330100	1.368745
C	-0.638983	-1.712594	-0.911493
C	0.046920	-1.201465	1.725864
C	0.696303	-1.581352	-0.557708
C	3.319443	-0.713313	0.428070
C	-2.976571	1.739131	-0.225321
C	4.567112	-1.321718	0.455996
C	3.117021	0.450732	-0.303158
C	-1.298843	3.196088	0.608875
C	5.620659	-0.755246	-0.247393
C	4.176959	0.999792	-1.010486
C	5.430711	0.403375	-0.988099
C	-0.013823	2.432170	0.392253
H	-2.765676	-0.640602	-1.950138
H	-4.071881	-1.819689	-1.952674
H	-4.923636	0.484106	-1.658174
H	-5.345475	-0.547545	-0.311907
H	-2.056744	-1.231285	2.122399
H	-0.887118	-1.933736	-1.942129
H	0.314051	-1.000744	2.755601
H	1.456543	-1.696766	-1.319647
H	-3.945307	0.579094	1.113170
H	4.712905	-2.227466	1.030826
H	2.149830	0.935449	-0.320864
H	-1.236855	3.799474	1.512866
H	-1.510631	3.867977	-0.223220
H	6.592345	-1.230673	-0.219703
H	4.017186	1.907406	-1.577834
H	6.252393	0.839384	-1.540159
H	0.226511	1.808534	1.253238
H	-0.056071	1.799729	-0.494607
H	0.804064	3.140746	0.257304

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	1.362319
O1	C6	1.424287
O2	C14	1.370730
O2	C9	1.373075
O3	C18	1.435229
O3	C15	1.335646
O4	C15	1.219056
N5	C7	1.447003
N5	H31	1.009101
N5	C15	1.345422
C6	C7	1.517770
C6	H23	1.091407
C6	H24	1.091932
C7	H25	1.090731
C7	H26	1.088995
C8	C10	1.390022
C8	C11	1.391559
C9	C12	1.387283
C9	C13	1.388135
C10	H27	1.082706
C10	C12	1.385635
C11	H28	1.082906
C11	C13	1.387580
C12	H29	1.082592
C13	H30	1.082514
C14	C17	1.389485
C14	C16	1.388386
C16	C19	1.387663
C16	H32	1.082619
C17	H33	1.081999
C17	C20	1.387533
C18	H34	1.088631
C18	H35	1.090262
C18	C22	1.510554
C19	H36	1.082114
C19	C21	1.388210
C20	C21	1.388563
C20	H37	1.082208
C21	H38	1.081682
C22	H40	1.090086
C22	H41	1.090518
C22	H39	1.089944

Solvation input


CPCM Dielectric	-0.03606145Eh
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	-1015.01728486	Eh
Nuclear Repulsion	1797.79298022	Eh
Electronic Energy	-2812.81026508	Eh
One Electron Energy	-4954.03706415	Eh
Two Electron Energy	2141.22679906	Eh
Potential Energy	-2025.64268423	Eh
Kinetic Energy	1010.62539937	Eh
Virial Ratio	2.00434571
Dispersion correction	-0.021408155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28994	0.09814	-0.19181
y	6.61717	-6.57636	0.04081
z	-3.14285	3.34825	0.20540
μ [Debye]			0.72182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01728486	Eh
Final Single Point Energy	-1015.03869302
CPCM Dielectric	-0.03606145	Eh
Nuclear Repulsion	1797.79298022	Eh
Dispersion correction	-0.021408155	Eh

Report data

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