Fenoxycarb_CONF38_water

Title:	Fenoxycarb_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351174
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_CONF38_water
O	-2.886955	-2.060019	-0.311627
O	2.062825	-0.043804	1.036313
O	-1.846923	2.023362	0.075884
O	-3.369944	0.922081	1.316476
N	-3.411520	0.859145	-0.962492
C	-3.662666	-1.577509	-1.398538
C	-4.332723	-0.245814	-1.108489
C	-1.642204	-1.561618	-0.076250
C	0.877549	-0.596254	0.614722
C	-0.812082	-1.005907	-1.045748
C	-1.187305	-1.647006	1.236678
C	0.438117	-0.514138	-0.697795
C	0.069584	-1.179217	1.579234
C	3.195904	-0.165354	0.278065
C	-2.908663	1.230506	0.231762
C	3.505420	-1.321565	-0.428595
C	4.072951	0.911280	0.291717
C	-1.198681	2.511369	1.258592
C	4.703545	-1.386919	-1.126411
C	5.271573	0.826657	-0.401398
C	5.590970	-0.318943	-1.117849
C	0.049517	3.240541	0.830178
H	-3.081942	-1.525251	-2.322957
H	-4.441274	-2.324253	-1.556789
H	-5.006127	-0.032392	-1.939770
H	-4.951852	-0.318079	-0.216218
H	-1.122898	-0.919666	-2.077785
H	-1.825679	-2.078327	1.997225
H	1.054057	-0.060096	-1.463724
H	0.409516	-1.244513	2.604957
H	-2.855133	1.082838	-1.775360
H	2.829460	-2.167156	-0.435333
H	3.818264	1.805701	0.846496
H	-0.946363	1.679155	1.918309
H	-1.871695	3.180583	1.798792
H	4.944571	-2.287222	-1.676379
H	5.953369	1.666907	-0.385638
H	6.523782	-0.380397	-1.661992
H	-0.176748	4.086249	0.180712
H	0.555199	3.627432	1.714569
H	0.745355	2.580136	0.311779

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	1.361327
O1	C6	1.419831
O2	C14	1.368789
O2	C9	1.373979
O3	C15	1.334245
O3	C18	1.434283
O4	C15	1.218405
N5	C7	1.445982
N5	C15	1.347968
N5	H31	1.010128
C6	C7	1.518722
C6	H23	1.092942
C6	H24	1.090367
C7	H25	1.090894
C7	H26	1.088435
C8	C11	1.392122
C8	C10	1.392065
C9	C13	1.386700
C9	C12	1.386558
C10	H27	1.081270
C10	C12	1.387770
C11	H28	1.082585
C11	C13	1.384175
C12	H29	1.082674
C13	H30	1.082555
C14	C17	1.388718
C14	C16	1.389961
C16	H32	1.082586
C16	C19	1.388064
C17	C20	1.387178
C17	H33	1.082882
C18	H34	1.091545
C18	H35	1.092067
C18	C22	1.507723
C19	H36	1.082176
C19	C21	1.388585
C20	H37	1.082180
C20	C21	1.388422
C21	H38	1.081668
C22	H39	1.090057
C22	H41	1.090442
C22	H40	1.089746

Solvation input


CPCM Dielectric	-0.04293412Eh
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	-1015.01770699	Eh
Nuclear Repulsion	1824.33251232	Eh
Electronic Energy	-2839.35021931	Eh
One Electron Energy	-5007.52855122	Eh
Two Electron Energy	2168.17833191	Eh
Potential Energy	-2025.64677732	Eh
Kinetic Energy	1010.62907033	Eh
Virial Ratio	2.00434248
Dispersion correction	-0.022087495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37437	0.02738	0.40176
y	6.09629	-5.82956	0.26673
z	-4.04976	1.61689	-2.43287
μ [Debye]			6.30417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01770699	Eh
Final Single Point Energy	-1015.03979449
CPCM Dielectric	-0.04293412	Eh
Nuclear Repulsion	1824.33251232	Eh
Dispersion correction	-0.022087495	Eh

Report data

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