Fenoxycarb_CONF154_water

Title:	Fenoxycarb_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351266
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_CONF154_water
O	-2.079407	-0.863333	0.778080
O	2.981465	-2.742160	-0.336896
O	-3.592718	3.464768	0.675822
O	-5.031382	2.010254	-0.283367
N	-2.784572	1.736047	-0.443303
C	-3.083382	-0.718336	-0.214538
C	-2.841911	0.468099	-1.131271
C	-0.850578	-1.315469	0.426848
C	1.730871	-2.227035	-0.074731
C	0.131180	-1.246703	1.416765
C	-0.526237	-1.852408	-0.814547
C	1.412088	-1.704185	1.172859
C	0.767269	-2.297496	-1.062026
C	4.082299	-1.941169	-0.196450
C	-3.893792	2.372235	-0.033596
C	5.291860	-2.588818	0.026248
C	4.033866	-0.556488	-0.306975
C	-4.669063	4.314519	1.095929
C	6.456057	-1.844906	0.140079
C	5.208336	0.174565	-0.183135
C	6.421678	-0.459776	0.041674
C	-5.153541	5.220210	-0.012745
H	-3.197578	-1.629562	-0.808933
H	-4.012477	-0.580542	0.338103
H	-1.909841	0.355007	-1.683224
H	-3.636203	0.485366	-1.878196
H	-0.116921	-0.836753	2.387710
H	-1.253915	-1.933469	-1.609899
H	2.157694	-1.650891	1.956454
H	1.013020	-2.707544	-2.033240
H	-1.888831	2.061281	-0.114030
H	5.317645	-3.668182	0.107464
H	3.099277	-0.043088	-0.492382
H	-4.247794	4.903854	1.908782
H	-5.484532	3.720023	1.510102
H	7.394584	-2.354720	0.314568
H	5.167294	1.252601	-0.268750
H	7.330963	0.118178	0.137207
H	-5.604254	4.664068	-0.833928
H	-5.912141	5.895121	0.384871
H	-4.342689	5.830737	-0.410460

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	1.355659
O1	C6	1.419253
O2	C9	1.377704
O2	C14	1.368630
O3	C18	1.434254
O3	C15	1.336992
O4	C15	1.219642
N5	H31	1.008241
N5	C7	1.443704
N5	C15	1.342745
C6	H24	1.089778
C6	C7	1.518662
C6	H23	1.093928
C7	H25	1.089126
C7	H26	1.090456
C8	C10	1.395892
C8	C11	1.390885
C9	C12	1.389775
C9	C13	1.381392
C10	C12	1.381848
C10	H27	1.082750
C11	C13	1.390146
C11	H28	1.081051
C12	H29	1.082954
C13	H30	1.082492
C14	C16	1.389993
C14	C17	1.389929
C16	C19	1.386260
C16	H32	1.082722
C17	H33	1.082318
C17	C20	1.388940
C18	H34	1.088813
C18	H35	1.090850
C18	C22	1.511342
C19	H36	1.082215
C19	C21	1.389047
C20	C21	1.387489
C20	H37	1.082209
C21	H38	1.081645
C22	H40	1.090448
C22	H41	1.090138
C22	H39	1.089393

Solvation input


CPCM Dielectric	-0.03732134Eh
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	-1015.01935626	Eh
Nuclear Repulsion	1662.22559209	Eh
Electronic Energy	-2677.24494836	Eh
One Electron Energy	-4682.40688915	Eh
Two Electron Energy	2005.16194079	Eh
Potential Energy	-2025.63893291	Eh
Kinetic Energy	1010.61957665	Eh
Virial Ratio	2.00435355
Dispersion correction	-0.016633947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72560	10.47268	0.74707
y	13.43369	-12.53080	0.90289
z	-1.57579	1.32166	-0.25413
μ [Debye]			3.04794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01935626	Eh
Final Single Point Energy	-1015.03599021
CPCM Dielectric	-0.03732134	Eh
Nuclear Repulsion	1662.22559209	Eh
Dispersion correction	-0.016633947	Eh

Report data

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