Fenoxycarb_CONF67_water

Title:	Fenoxycarb_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351157
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_CONF67_water
O	-2.489291	-2.117808	-0.283000
O	2.414224	0.396926	-0.017094
O	-2.636489	2.297009	0.945062
O	-4.064015	1.814846	-0.738712
N	-3.663275	0.338704	0.937952
C	-3.675430	-1.497300	-0.756653
C	-4.401918	-0.755778	0.350913
C	-1.308275	-1.445637	-0.259989
C	1.218799	-0.277245	-0.108752
C	-0.343998	-1.944204	0.615417
C	-0.991299	-0.354483	-1.062629
C	0.909840	-1.364587	0.698390
C	0.272075	0.217410	-0.988522
C	3.600664	-0.283115	0.046432
C	-3.490389	1.504357	0.291288
C	3.813294	-1.502850	-0.585139
C	4.630984	0.341026	0.739392
C	-2.379651	3.603456	0.411260
C	5.067130	-2.094823	-0.508247
C	5.880192	-0.257814	0.798083
C	6.104727	-1.480351	0.179076
C	-1.342721	3.586197	-0.687383
H	-3.488164	-0.850644	-1.614891
H	-4.318659	-2.305799	-1.105973
H	-5.352092	-0.394654	-0.044012
H	-4.644693	-1.449688	1.154362
H	-0.584850	-2.790320	1.246509
H	-1.700646	0.068853	-1.760381
H	1.632744	-1.760702	1.400421
H	0.511122	1.064610	-1.618565
H	-3.044781	0.128606	1.706567
H	3.020447	-1.991633	-1.136490
H	4.452978	1.292613	1.224326
H	-2.018114	4.178230	1.262607
H	-3.308449	4.065575	0.074318
H	5.231121	-3.045206	-0.999200
H	6.679253	0.234170	1.337108
H	7.078462	-1.948611	0.230602
H	-0.405699	3.148750	-0.343016
H	-1.680672	3.040364	-1.567737
H	-1.136250	4.612437	-0.993382

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	1.359096
O1	C6	1.419966
O2	C14	1.368989
O2	C9	1.375481
O3	C18	1.434473
O3	C15	1.335988
O4	C15	1.219160
N5	C15	1.344177
N5	C7	1.445026
N5	H31	1.008685
C6	H23	1.090782
C6	H24	1.090614
C6	C7	1.518006
C7	H25	1.090508
C7	H26	1.089028
C8	C11	1.391158
C8	C10	1.394538
C9	C13	1.383823
C9	C12	1.388973
C10	C12	1.383817
C10	H27	1.082681
C11	C13	1.388765
C11	H28	1.081316
C12	H29	1.082749
C13	H30	1.082518
C14	C17	1.389714
C14	C16	1.389909
C16	C19	1.388686
C16	H32	1.082360
C17	C20	1.386569
C17	H33	1.082758
C18	H35	1.090756
C18	H34	1.088975
C18	C22	1.510807
C19	C21	1.388019
C19	H36	1.082199
C20	H37	1.082171
C20	C21	1.388590
C21	H38	1.081703
C22	H41	1.090612
C22	H40	1.089572
C22	H39	1.089935

Solvation input


CPCM Dielectric	-0.03503343Eh
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	-1015.01801233	Eh
Nuclear Repulsion	1758.62868720	Eh
Electronic Energy	-2773.64669954	Eh
One Electron Energy	-4875.65977358	Eh
Two Electron Energy	2102.01307405	Eh
Potential Energy	-2025.63314877	Eh
Kinetic Energy	1010.61513644	Eh
Virial Ratio	2.00435663
Dispersion correction	-0.019856778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01315	3.19265	0.17950
y	4.99342	-5.52411	-0.53070
z	-1.45603	2.24009	0.78407
μ [Debye]			2.44940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01801233	Eh
Final Single Point Energy	-1015.03786911
CPCM Dielectric	-0.03503343	Eh
Nuclear Repulsion	1758.6286872	Eh
Dispersion correction	-0.019856778	Eh

Report data

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