Fenoxycarb_CONF143_water

Title:	Fenoxycarb_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351267
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_CONF143_water
O	-2.639455	-1.914451	-0.811209
O	2.478228	-1.160324	1.104508
O	-1.953894	2.589670	0.171615
O	-3.885192	1.799206	1.033036
N	-3.100427	1.075964	-0.969460
C	-3.800773	-1.245257	-0.342791
C	-4.082934	0.026636	-1.120964
C	-1.410744	-1.658282	-0.296887
C	1.211704	-1.313850	0.588682
C	-1.145608	-0.881616	0.826099
C	-0.346755	-2.270957	-0.960638
C	0.164595	-0.703433	1.254635
C	0.953586	-2.111544	-0.519480
C	3.535651	-0.913944	0.269588
C	-3.042208	1.816801	0.151942
C	4.774942	-1.387638	0.681795
C	3.414874	-0.187034	-0.909042
C	-1.760645	3.445680	1.307623
C	5.897735	-1.133440	-0.091733
C	4.546009	0.048431	-1.678491
C	5.789445	-0.421657	-1.278906
C	-2.593095	4.704614	1.239795
H	-4.627557	-1.935384	-0.516273
H	-3.763269	-1.062871	0.732910
H	-4.153433	-0.206558	-2.182755
H	-5.063445	0.397003	-0.821059
H	-1.931587	-0.406282	1.395342
H	-0.544496	-2.888275	-1.827857
H	0.359781	-0.089664	2.124818
H	1.757203	-2.611381	-1.045320
H	-2.275263	1.032531	-1.548817
H	4.857650	-1.948528	1.604153
H	2.456001	0.197580	-1.231503
H	-0.700640	3.692331	1.281905
H	-1.947219	2.894744	2.230550
H	6.860651	-1.504238	0.234317
H	4.448785	0.610704	-2.597982
H	6.665061	-0.233779	-1.885532
H	-2.332613	5.346411	2.081990
H	-2.395561	5.262798	0.324668
H	-3.661072	4.500679	1.298473

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	C6	1.419822
O1	C8	1.356422
O2	C14	1.369649
O2	C9	1.376129
O3	C15	1.334968
O3	C18	1.435483
O4	C15	1.219532
N5	C15	1.345277
N5	C7	1.445463
N5	H31	1.009176
C6	H23	1.090845
C6	H24	1.091698
C6	C7	1.517524
C7	H26	1.090191
C7	H25	1.089380
C8	C10	1.390901
C8	C11	1.395711
C9	C13	1.389591
C9	C12	1.382946
C10	C12	1.389973
C10	H27	1.080622
C11	C13	1.382360
C11	H28	1.082706
C12	H29	1.082603
C13	H30	1.082656
C14	C17	1.390019
C14	C16	1.389296
C16	H32	1.082674
C16	C19	1.386949
C17	H33	1.082288
C17	C20	1.388151
C18	C22	1.510791
C18	H35	1.090933
C18	H34	1.088627
C19	H36	1.082131
C19	C21	1.388431
C20	C21	1.388086
C20	H37	1.082159
C21	H38	1.081664
C22	H39	1.090434
C22	H41	1.088856
C22	H40	1.089975

Solvation input


CPCM Dielectric	-0.03486706Eh
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	-1015.01778567	Eh
Nuclear Repulsion	1740.93666909	Eh
Electronic Energy	-2755.95445476	Eh
One Electron Energy	-4839.99479330	Eh
Two Electron Energy	2084.04033854	Eh
Potential Energy	-2025.63448150	Eh
Kinetic Energy	1010.61669583	Eh
Virial Ratio	2.00435486
Dispersion correction	-0.018651991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72270	6.04117	0.31847
y	10.57138	-10.23423	0.33715
z	-0.27882	-0.85173	-1.13055
μ [Debye]			3.10603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01778567	Eh
Final Single Point Energy	-1015.03643766
CPCM Dielectric	-0.03486706	Eh
Nuclear Repulsion	1740.93666909	Eh
Dispersion correction	-0.018651991	Eh

Report data

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