Fenoxycarb_CONF50_water

Title:	Fenoxycarb_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351164
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_CONF50_water
O	-2.692956	-2.213490	-0.661330
O	2.037620	0.272439	0.710267
O	-1.921482	1.996849	0.035046
O	-3.671263	1.234984	1.233729
N	-3.378916	0.646908	-0.942317
C	-3.916688	-1.671315	-0.176965
C	-4.344181	-0.431820	-0.946311
C	-1.528203	-1.605029	-0.284183
C	0.896621	-0.404243	0.351960
C	-0.592629	-1.336682	-1.278199
C	-1.232214	-1.285854	1.036476
C	0.615891	-0.736089	-0.966731
C	-0.020324	-0.686972	1.350757
C	3.250646	-0.098371	0.194455
C	-3.035867	1.282143	0.194643
C	3.585679	-1.424210	-0.053671
C	4.173063	0.917020	-0.021486
C	-1.449546	2.746716	1.163298
C	4.854791	-1.723137	-0.529606
C	5.440614	0.601270	-0.487999
C	5.786209	-0.717490	-0.750717
C	-0.155018	3.408853	0.766863
H	-4.670758	-2.445067	-0.323345
H	-3.869196	-1.472117	0.895291
H	-4.524330	-0.689054	-1.988755
H	-5.297482	-0.090237	-0.540001
H	-0.819740	-1.582434	-2.307911
H	-1.926674	-1.506666	1.836192
H	1.320874	-0.515638	-1.758298
H	0.205108	-0.436203	2.379492
H	-2.699217	0.647213	-1.687923
H	2.874514	-2.220755	0.124042
H	3.898921	1.945316	0.178340
H	-1.295093	2.080940	2.014759
H	-2.193459	3.494039	1.446928
H	5.115515	-2.755591	-0.722294
H	6.157071	1.394906	-0.654742
H	6.773279	-0.959855	-1.120891
H	0.613957	2.679002	0.514733
H	-0.287341	4.082877	-0.079450
H	0.211219	3.998487	1.606936

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	1.367156
O1	C6	1.423405
O2	C9	1.374104
O2	C14	1.369304
O3	C15	1.333465
O3	C18	1.434565
O4	C15	1.218873
N5	C7	1.447552
N5	C15	1.346805
N5	H31	1.008920
C6	C7	1.520195
C6	H24	1.091636
C6	H23	1.090294
C7	H26	1.091123
C7	H25	1.088721
C8	C11	1.390548
C8	C10	1.391178
C9	C13	1.385034
C9	C12	1.388480
C10	H27	1.082719
C10	C12	1.385007
C11	H28	1.081933
C11	C13	1.387843
C12	H29	1.082672
C13	H30	1.082590
C14	C17	1.388705
C14	C16	1.389843
C16	C19	1.387990
C16	H32	1.082507
C17	C20	1.387090
C17	H33	1.082810
C18	H34	1.091833
C18	H35	1.091945
C18	C22	1.507113
C19	H36	1.082158
C19	C21	1.388436
C20	H37	1.082115
C20	C21	1.388375
C21	H38	1.081701
C22	H40	1.089983
C22	H39	1.089759
C22	H41	1.089734

Solvation input


CPCM Dielectric	-0.03581117Eh
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	-1015.01784136	Eh
Nuclear Repulsion	1812.62500441	Eh
Electronic Energy	-2827.64284577	Eh
One Electron Energy	-4983.77831698	Eh
Two Electron Energy	2156.13547121	Eh
Potential Energy	-2025.64742444	Eh
Kinetic Energy	1010.62958308	Eh
Virial Ratio	2.00434210
Dispersion correction	-0.021789695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52053	0.97322	0.45269
y	5.47754	-5.58893	-0.11138
z	-0.30595	-0.82941	-1.13536
μ [Debye]			3.11967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01784136	Eh
Final Single Point Energy	-1015.03963106
CPCM Dielectric	-0.03581117	Eh
Nuclear Repulsion	1812.62500441	Eh
Dispersion correction	-0.021789695	Eh

Report data

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