Fenoxycarb_CONF26_water

Title:	Fenoxycarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351219
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_CONF26_water
O	-2.633753	-1.692725	0.190338
O	2.519179	0.207701	0.602013
O	-3.728915	2.188074	0.847328
O	-2.098164	1.847040	-0.669771
N	-4.026455	0.632907	-0.696549
C	-3.366205	-1.729827	-1.022209
C	-3.595671	-0.360516	-1.649982
C	-1.350885	-1.253019	0.201896
C	1.263010	-0.329468	0.438346
C	-0.844237	-0.879466	1.444122
C	-0.534468	-1.167225	-0.921043
C	0.460387	-0.434362	1.564923
C	0.764632	-0.691609	-0.803337
C	3.601505	-0.358235	-0.016795
C	-3.189361	1.566318	-0.204614
C	3.695814	-1.718453	-0.287792
C	4.652851	0.496370	-0.324568
C	-2.978750	3.245591	1.464007
C	4.848913	-2.211658	-0.883099
C	5.802655	-0.013702	-0.908698
C	5.905299	-1.367835	-1.198094
C	-1.884605	2.737170	2.373915
H	-2.903865	-2.393358	-1.760068
H	-4.322975	-2.173806	-0.747257
H	-2.706890	0.007213	-2.155502
H	-4.355756	-0.486340	-2.422950
H	-1.475818	-0.939819	2.321504
H	-0.890335	-1.450834	-1.902293
H	0.845375	-0.149862	2.535840
H	1.374996	-0.608021	-1.693533
H	-4.866487	0.435499	-0.172020
H	2.888456	-2.395614	-0.041149
H	4.570181	1.553183	-0.104172
H	-3.720030	3.798089	2.038952
H	-2.582171	3.920523	0.704158
H	4.918130	-3.270382	-1.096436
H	6.618516	0.656886	-1.144720
H	6.799806	-1.761349	-1.661781
H	-1.079117	2.248922	1.827574
H	-1.453814	3.583030	2.911009
H	-2.274927	2.039680	3.115433

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	1.356180
O1	C6	1.417086
O2	C14	1.369174
O2	C9	1.375972
O3	C18	1.435752
O3	C15	1.335770
O4	C15	1.218970
N5	C15	1.346842
N5	H31	1.009829
N5	C7	1.442740
C6	H24	1.090011
C6	H23	1.094745
C6	C7	1.523734
C7	H26	1.091348
C7	H25	1.086603
C8	C10	1.392609
C8	C11	1.391003
C9	C12	1.387221
C9	C13	1.386111
C10	C12	1.383746
C10	H27	1.082745
C11	H28	1.081632
C11	C13	1.388426
C12	H29	1.082514
C13	H30	1.082580
C14	C17	1.389389
C14	C16	1.390153
C16	C19	1.388265
C16	H32	1.082223
C17	C20	1.386878
C17	H33	1.082711
C18	C22	1.511151
C18	H34	1.088720
C18	H35	1.090953
C19	H36	1.082220
C19	C21	1.388240
C20	H37	1.082139
C20	C21	1.388511
C21	H38	1.081666
C22	H39	1.088892
C22	H40	1.090656
C22	H41	1.090272

Solvation input


CPCM Dielectric	-0.04245530Eh
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	-1015.01734692	Eh
Nuclear Repulsion	1771.43418096	Eh
Electronic Energy	-2786.45152788	Eh
One Electron Energy	-4902.55644594	Eh
Two Electron Energy	2116.10491805	Eh
Potential Energy	-2025.64267906	Eh
Kinetic Energy	1010.62533214	Eh
Virial Ratio	2.00434584
Dispersion correction	-0.019845628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62204	3.08083	-1.54122
y	2.57576	-3.46982	-0.89406
z	0.67654	-1.11558	-0.43904
μ [Debye]			4.66435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01734692	Eh
Final Single Point Energy	-1015.03719255
CPCM Dielectric	-0.0424553	Eh
Nuclear Repulsion	1771.43418096	Eh
Dispersion correction	-0.019845628	Eh

Report data

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