Fenoxycarb_CONF229_water

Title:	Fenoxycarb_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351237
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_CONF229_water
O	-1.956053	-1.222439	-1.251498
O	3.172132	-1.184052	0.773857
O	-4.965533	2.996339	0.980664
O	-2.808258	2.393624	1.220236
N	-4.391031	0.899197	0.568367
C	-2.867989	-0.156709	-1.049123
C	-3.480498	-0.197611	0.348234
C	-0.702698	-1.141401	-0.735872
C	1.910934	-1.178721	0.220357
C	-0.184248	-0.034840	-0.072948
C	0.101543	-2.267745	-0.913719
C	1.124449	-0.056455	0.394619
C	1.397485	-2.291655	-0.434180
C	4.258339	-1.476044	-0.005140
C	-3.961690	2.118241	0.936612
C	5.385416	-1.942327	0.661941
C	4.282789	-1.286036	-1.381448
C	-4.656339	4.328325	1.415859
C	6.538850	-2.221168	-0.053849
C	5.443730	-1.578308	-2.084851
C	6.574094	-2.047260	-1.431273
C	-5.935305	5.125838	1.393696
H	-2.402682	0.812958	-1.249703
H	-3.651190	-0.296863	-1.794297
H	-4.036115	-1.125819	0.473399
H	-2.709892	-0.187301	1.118818
H	-0.770809	0.856334	0.099267
H	-0.298116	-3.133974	-1.425272
H	1.520279	0.809264	0.909672
H	2.002073	-3.179569	-0.570008
H	-5.348660	0.791299	0.271870
H	5.355469	-2.082016	1.734977
H	3.415650	-0.910708	-1.909006
H	-3.913445	4.773490	0.751359
H	-4.237740	4.300970	2.423778
H	7.412705	-2.583930	0.471181
H	5.458989	-1.431643	-3.156589
H	7.473374	-2.272618	-1.988063
H	-6.360012	5.181220	0.391485
H	-6.683518	4.708450	2.067598
H	-5.724018	6.142993	1.721646

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	1.357695
O1	C6	1.417167
O2	C14	1.368189
O2	C9	1.377320
O3	C15	1.334428
O3	C18	1.434985
O4	C15	1.219296
N5	C15	1.343877
N5	H31	1.008269
N5	C7	1.442400
C6	H23	1.094074
C6	H24	1.090106
C6	C7	1.526253
C7	H26	1.089835
C7	H25	1.089012
C8	C10	1.390229
C8	C11	1.395379
C9	C12	1.381451
C9	C13	1.389486
C10	C12	1.389883
C10	H27	1.080696
C11	C13	1.382026
C11	H28	1.082482
C12	H29	1.082326
C13	H30	1.082759
C14	C17	1.389577
C14	C16	1.390223
C16	C19	1.385827
C16	H32	1.082505
C17	C20	1.388518
C17	H33	1.082182
C18	C22	1.507406
C18	H35	1.091730
C18	H34	1.091615
C19	H36	1.082070
C19	C21	1.388806
C20	H37	1.081834
C20	C21	1.387373
C21	H38	1.081437
C22	H41	1.089402
C22	H40	1.090036
C22	H39	1.089895

Solvation input


CPCM Dielectric	-0.03597285Eh
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	-1015.01957788	Eh
Nuclear Repulsion	1649.08812379	Eh
Electronic Energy	-2664.10770167	Eh
One Electron Energy	-4656.77500158	Eh
Two Electron Energy	1992.66729991	Eh
Potential Energy	-2025.64345920	Eh
Kinetic Energy	1010.62388133	Eh
Virial Ratio	2.00434949
Dispersion correction	-0.016422742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95570	10.99395	-1.96174
y	10.77586	-10.59507	0.18079
z	0.20990	-0.94122	-0.73131
μ [Debye]			5.34137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01957788	Eh
Final Single Point Energy	-1015.03600062
CPCM Dielectric	-0.03597285	Eh
Nuclear Repulsion	1649.08812379	Eh
Dispersion correction	-0.016422742	Eh

Report data

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