Fenoxycarb_CONF124_water

Title:	Fenoxycarb_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351272
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_CONF124_water
O	-2.792755	-2.071492	-0.582773
O	2.281572	-0.989700	1.299129
O	-1.569741	2.270804	-0.163915
O	-3.606251	1.861497	0.724068
N	-2.925904	0.861130	-1.197165
C	-3.929120	-1.260420	-0.321053
C	-4.023571	-0.077127	-1.270569
C	-1.572080	-1.743192	-0.082318
C	1.025828	-1.232944	0.792232
C	-0.477791	-2.312098	-0.732400
C	-1.350824	-0.936325	1.029256
C	0.812310	-2.072073	-0.294160
C	-0.054176	-0.667737	1.447660
C	3.323727	-0.722487	0.450774
C	-2.765318	1.676990	-0.139101
C	3.166064	-0.019303	-0.738072
C	4.582218	-1.146559	0.858275
C	-1.244303	3.178642	0.897987
C	4.280754	0.241195	-1.523437
C	5.688109	-0.867582	0.068760
C	5.543305	-0.180648	-1.129156
C	-1.846818	4.549964	0.694671
H	-4.794819	-1.900761	-0.492693
H	-3.974219	-0.944528	0.722614
H	-4.068526	-0.438135	-2.296944
H	-4.966745	0.436741	-1.081094
H	-0.640765	-2.954552	-1.588528
H	-2.164509	-0.494140	1.587042
H	1.642730	-2.537591	-0.809827
H	0.106980	-0.023705	2.302885
H	-2.112516	0.662922	-1.760317
H	2.190657	0.327049	-1.055325
H	4.692393	-1.689318	1.788744
H	-0.157260	3.236625	0.879897
H	-1.535050	2.754475	1.860319
H	4.155904	0.785497	-2.450537
H	6.666376	-1.200110	0.390739
H	6.406118	0.027108	-1.747728
H	-1.549516	4.976223	-0.263741
H	-2.934611	4.537269	0.746523
H	-1.485675	5.215715	1.479133

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	C6	1.420444
O1	C8	1.359516
O2	C14	1.370108
O2	C9	1.375865
O3	C18	1.434474
O3	C15	1.335154
O4	C15	1.219128
N5	H31	1.008973
N5	C15	1.345702
N5	C7	1.445886
C6	H24	1.091358
C6	C7	1.520093
C6	H23	1.090381
C7	H25	1.088941
C7	H26	1.090660
C8	C11	1.391253
C8	C10	1.394177
C9	C12	1.389235
C9	C13	1.383999
C10	C12	1.383484
C10	H27	1.082711
C11	H28	1.081081
C11	C13	1.388704
C12	H29	1.082690
C13	H30	1.082663
C14	C16	1.390209
C14	C17	1.389134
C16	H32	1.082602
C16	C19	1.388233
C17	H33	1.082820
C17	C20	1.387140
C18	H34	1.088739
C18	C22	1.511584
C18	H35	1.091116
C19	C21	1.388324
C19	H36	1.082297
C20	H37	1.082244
C20	C21	1.388470
C21	H38	1.081776
C22	H40	1.089102
C22	H41	1.090426
C22	H39	1.090247

Solvation input


CPCM Dielectric	-0.03493721Eh
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	-1015.01722372	Eh
Nuclear Repulsion	1774.14722613	Eh
Electronic Energy	-2789.16444985	Eh
One Electron Energy	-4906.49993900	Eh
Two Electron Energy	2117.33548915	Eh
Potential Energy	-2025.62915894	Eh
Kinetic Energy	1010.61193522	Eh
Virial Ratio	2.00435903
Dispersion correction	-0.019736377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19469	4.57022	0.37553
y	10.31387	-10.12619	0.18767
z	-1.78252	0.56098	-1.22154
μ [Debye]			3.28315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01722372	Eh
Final Single Point Energy	-1015.0369601
CPCM Dielectric	-0.03493721	Eh
Nuclear Repulsion	1774.14722613	Eh
Dispersion correction	-0.019736377	Eh

Report data

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