Fenoxycarb_CONF303_water

Title:	Fenoxycarb_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351202
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_CONF303_water
O	-1.594986	-0.806147	0.533771
O	3.474651	-1.455028	-1.519052
O	-5.851191	2.843746	0.023995
O	-4.274387	2.609028	1.624762
N	-4.804925	0.908111	0.216379
C	-2.472934	0.177501	0.015525
C	-3.813432	-0.018704	0.703489
C	-0.348552	-0.900588	0.013825
C	2.236328	-1.265020	-0.949684
C	0.173274	-0.028011	-0.934105
C	0.437770	-1.955947	0.477867
C	1.468901	-0.210081	-1.405392
C	1.719758	-2.143213	-0.003182
C	4.566815	-1.687361	-0.726783
C	-4.917914	2.159747	0.692013
C	5.586188	-2.448738	-1.285457
C	4.699555	-1.160116	0.552391
C	-6.114904	4.196226	0.421657
C	6.743994	-2.681874	-0.558766
C	5.861368	-1.409781	1.270484
C	6.886939	-2.168805	0.723768
C	-5.111281	5.173325	-0.144292
H	-2.088607	1.184585	0.209460
H	-2.588648	0.060944	-1.067485
H	-4.179648	-1.027486	0.515865
H	-3.707617	0.088891	1.782793
H	-0.401646	0.803786	-1.316983
H	0.033753	-2.641855	1.211757
H	1.870103	0.474118	-2.142147
H	2.305880	-2.979574	0.356502
H	-5.328612	0.652436	-0.606373
H	5.471575	-2.852834	-2.283380
H	3.915641	-0.556321	0.991090
H	-6.170607	4.268376	1.508698
H	-7.108407	4.404109	0.027722
H	7.534908	-3.275360	-0.998468
H	5.963040	-0.997518	2.265925
H	7.788837	-2.356963	1.290518
H	-5.428012	6.187441	0.101632
H	-4.113213	5.029124	0.267623
H	-5.054010	5.099462	-1.230468

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	1.353832
O1	C6	1.416663
O2	C14	1.369121
O2	C9	1.376127
O3	C15	1.336080
O3	C18	1.434183
O4	C15	1.219016
N5	C15	1.343721
N5	C7	1.441985
N5	H31	1.008235
C6	H23	1.095233
C6	H24	1.095393
C6	C7	1.519449
C7	H26	1.089803
C7	H25	1.089476
C8	C10	1.390059
C8	C11	1.395500
C9	C12	1.381850
C9	C13	1.390659
C10	C12	1.390651
C10	H27	1.081210
C11	H28	1.082725
C11	C13	1.382017
C12	H29	1.082543
C13	H30	1.082779
C14	C17	1.389926
C14	C16	1.389580
C16	C19	1.386704
C16	H32	1.082719
C17	C20	1.388452
C17	H33	1.082380
C18	H34	1.090856
C18	C22	1.510722
C18	H35	1.088783
C19	H36	1.082178
C19	C21	1.388728
C20	H37	1.082220
C20	C21	1.388096
C21	H38	1.081679
C22	H39	1.090517
C22	H41	1.090190
C22	H40	1.089315

Solvation input


CPCM Dielectric	-0.03761489Eh
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	-1015.02016019	Eh
Nuclear Repulsion	1617.77593954	Eh
Electronic Energy	-2632.79609973	Eh
One Electron Energy	-4593.83878765	Eh
Two Electron Energy	1961.04268791	Eh
Potential Energy	-2025.63440210	Eh
Kinetic Energy	1010.61424191	Eh
Virial Ratio	2.00435964
Dispersion correction	-0.015598559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78419	9.65500	-1.12919
y	10.96709	-10.97653	-0.00944
z	0.78808	-1.77834	-0.99026
μ [Debye]			3.81758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02016019	Eh
Final Single Point Energy	-1015.03575875
CPCM Dielectric	-0.03761489	Eh
Nuclear Repulsion	1617.77593954	Eh
Dispersion correction	-0.015598559	Eh

Report data

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