Fenoxycarb_CONF244_water

Title:	Fenoxycarb_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351226
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_CONF244_water
O	-2.220191	-0.901387	0.083128
O	2.874161	-2.605468	-1.158682
O	-4.086305	3.292876	-0.128465
O	-4.459131	2.411098	1.911961
N	-2.555157	1.961340	0.756267
C	-2.597288	-0.436470	1.370731
C	-2.062587	0.953610	1.666192
C	-0.937626	-1.286186	-0.139350
C	1.630823	-2.132064	-0.800823
C	-0.574951	-1.473066	-1.471861
C	0.002149	-1.525793	0.860154
C	0.703680	-1.888255	-1.802359
C	1.279493	-1.953759	0.526929
C	3.990474	-1.964357	-0.688878
C	-3.759336	2.535076	0.921252
C	4.027117	-0.594120	-0.457838
C	5.122038	-2.744694	-0.487609
C	-5.314905	4.029571	-0.054813
C	5.207526	-0.013617	-0.014658
C	6.296022	-2.148462	-0.051430
C	6.344465	-0.782490	0.193486
C	-5.480081	4.777678	-1.352852
H	-3.687399	-0.422685	1.362363
H	-2.293076	-1.132555	2.157348
H	-2.331146	1.216801	2.688639
H	-0.973741	0.970589	1.624972
H	-1.298861	-1.285106	-2.254646
H	-0.234659	-1.397327	1.907102
H	0.975580	-2.025569	-2.841146
H	1.994037	-2.146977	1.317111
H	-2.103783	2.044273	-0.141684
H	3.152140	0.021819	-0.621218
H	5.081563	-3.810770	-0.671937
H	-5.280662	4.723181	0.787213
H	-6.151152	3.346414	0.102219
H	5.233962	1.053192	0.164875
H	7.174238	-2.760775	0.106052
H	7.259232	-0.321494	0.540835
H	-5.541972	4.100450	-2.204065
H	-6.406067	5.350594	-1.316500
H	-4.663248	5.478371	-1.522968

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	1.357402
O1	C6	1.419955
O2	C14	1.370363
O2	C9	1.377702
O3	C15	1.335318
O3	C18	1.434434
O4	C15	1.219257
N5	H31	1.008431
N5	C7	1.444337
N5	C15	1.344039
C6	C7	1.518395
C6	H24	1.093547
C6	H23	1.090230
C7	H26	1.089758
C7	H25	1.089400
C8	C10	1.393572
C8	C11	1.392694
C9	C12	1.386402
C9	C13	1.384973
C10	C12	1.384380
C10	H27	1.082648
C11	H28	1.081056
C11	C13	1.387733
C12	H29	1.082526
C13	H30	1.082725
C14	C17	1.389198
C14	C16	1.390062
C16	C19	1.388077
C16	H32	1.082432
C17	C20	1.387077
C17	H33	1.082651
C18	H34	1.091456
C18	H35	1.091179
C18	C22	1.507267
C19	H36	1.082133
C19	C21	1.388207
C20	H37	1.082123
C20	C21	1.388600
C21	H38	1.081650
C22	H41	1.089553
C22	H40	1.089497
C22	H39	1.089510

Solvation input


CPCM Dielectric	-0.03764339Eh
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	-1015.01999530	Eh
Nuclear Repulsion	1658.45611391	Eh
Electronic Energy	-2673.47610921	Eh
One Electron Energy	-4674.70665022	Eh
Two Electron Energy	2001.23054101	Eh
Potential Energy	-2025.64402052	Eh
Kinetic Energy	1010.62402522	Eh
Virial Ratio	2.00434976
Dispersion correction	-0.016367023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27251	9.94873	0.67622
y	12.48594	-11.78813	0.69781
z	1.02569	-1.12696	-0.10127
μ [Debye]			2.48326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0199953	Eh
Final Single Point Energy	-1015.03636232
CPCM Dielectric	-0.03764339	Eh
Nuclear Repulsion	1658.45611391	Eh
Dispersion correction	-0.016367023	Eh

Report data

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