Fenoxycarb_CONF31_water

Title:	Fenoxycarb_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351199
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_CONF31_water
O	-2.638186	-1.338423	-0.825423
O	2.577164	0.403679	-0.526232
O	-3.860207	2.341656	0.273729
O	-2.124805	1.416443	1.376644
N	-4.068775	0.278442	1.043538
C	-3.340901	-1.945662	0.243386
C	-3.578550	-1.020953	1.432470
C	-1.335141	-0.988885	-0.685357
C	1.311517	-0.131830	-0.576940
C	-0.503628	-1.411291	0.346514
C	-0.824288	-0.146183	-1.669549
C	0.812760	-0.972227	0.405919
C	0.493544	0.270823	-1.622703
C	3.659343	-0.370864	-0.208950
C	-3.253004	1.343219	0.922418
C	3.739935	-1.726816	-0.503107
C	4.729171	0.285754	0.387804
C	-3.123186	3.554960	0.069123
C	4.898684	-2.421358	-0.182178
C	5.883481	-0.419394	0.691606
C	5.972938	-1.777552	0.415916
C	-2.107225	3.443508	-1.044978
H	-4.298951	-2.233848	-0.189617
H	-2.853519	-2.863920	0.586012
H	-4.311490	-1.509642	2.075969
H	-2.682495	-0.893099	2.034591
H	-0.860014	-2.068215	1.128368
H	-1.465274	0.187163	-2.475999
H	1.434626	-1.290466	1.233026
H	0.879027	0.928050	-2.391774
H	-4.951721	0.309074	0.554910
H	2.917772	-2.244730	-0.979607
H	4.656278	1.343851	0.605906
H	-2.656323	3.877296	1.001188
H	-3.884388	4.289512	-0.187978
H	4.958208	-3.477609	-0.409739
H	6.714073	0.098520	1.153070
H	6.871574	-2.327241	0.661516
H	-1.283860	2.776469	-0.794915
H	-2.568742	3.096626	-1.969847
H	-1.685135	4.430675	-1.236210

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	1.356363
O1	C6	1.415945
O2	C14	1.368099
O2	C9	1.375210
O3	C18	1.434284
O3	C15	1.336551
O4	C15	1.218407
N5	H31	1.009599
N5	C7	1.442226
N5	C15	1.346812
C6	H24	1.094592
C6	H23	1.090139
C6	C7	1.524954
C7	H26	1.087111
C7	H25	1.090921
C8	C10	1.390898
C8	C11	1.392750
C9	C13	1.387382
C9	C12	1.386015
C10	C12	1.388951
C10	H27	1.081599
C11	C13	1.383029
C11	H28	1.082748
C12	H29	1.082635
C13	H30	1.082596
C14	C17	1.389890
C14	C16	1.389831
C16	C19	1.388554
C16	H32	1.082238
C17	C20	1.386348
C17	H33	1.082798
C18	H34	1.091149
C18	C22	1.511893
C18	H35	1.088621
C19	H36	1.082124
C19	C21	1.387885
C20	H37	1.082158
C20	C21	1.388741
C21	H38	1.081676
C22	H39	1.088762
C22	H41	1.090517
C22	H40	1.090279

Solvation input


CPCM Dielectric	-0.04263960Eh
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	-1015.01763464	Eh
Nuclear Repulsion	1764.76806397	Eh
Electronic Energy	-2779.78569861	Eh
One Electron Energy	-4889.23347845	Eh
Two Electron Energy	2109.44777984	Eh
Potential Energy	-2025.64536343	Eh
Kinetic Energy	1010.62772879	Eh
Virial Ratio	2.00434374
Dispersion correction	-0.019605037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01953	3.44025	-1.57928
y	2.42533	-3.48599	-1.06067
z	0.33466	-0.26038	0.07428
μ [Debye]			4.83921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01763464	Eh
Final Single Point Energy	-1015.03723967
CPCM Dielectric	-0.0426396	Eh
Nuclear Repulsion	1764.76806397	Eh
Dispersion correction	-0.019605037	Eh

Report data

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