Fenoxycarb_CONF77_water

Title:	Fenoxycarb_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351153
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_CONF77_water
O	-2.600148	-2.217002	-0.179437
O	2.227167	0.441831	-0.393352
O	-2.206993	2.144093	0.859182
O	-3.813779	1.723438	-0.672718
N	-3.450710	0.327833	1.079166
C	-3.804571	-1.546133	-0.528933
C	-4.340305	-0.717301	0.625102
C	-1.422475	-1.533044	-0.263693
C	1.054615	-0.273940	-0.341457
C	-0.520186	-1.686380	0.784734
C	-1.071984	-0.749583	-1.357713
C	0.714677	-1.059704	0.751343
C	0.167689	-0.127746	-1.395106
C	3.418724	-0.152840	-0.075974
C	-3.197951	1.417141	0.333714
C	3.680118	-1.498037	-0.308802
C	4.401424	0.676535	0.450699
C	-1.892182	3.399934	0.241164
C	4.935174	-2.006298	-0.001611
C	5.653128	0.156045	0.742293
C	5.926146	-1.187719	0.522792
C	-0.966706	3.250017	-0.943319
H	-3.681828	-0.937673	-1.426607
H	-4.531799	-2.322781	-0.766846
H	-5.300241	-0.291954	0.328806
H	-4.536798	-1.362984	1.479529
H	-0.791862	-2.293306	1.639053
H	-1.742950	-0.624038	-2.196991
H	1.396201	-1.177929	1.584322
H	0.438530	0.481559	-2.247780
H	-2.802138	0.103624	1.818387
H	2.923260	-2.148658	-0.727726
H	4.184869	1.722947	0.625208
H	-1.409063	3.977518	1.027843
H	-2.807274	3.925490	-0.035437
H	5.137358	-3.053931	-0.182362
H	6.415887	0.806566	1.149874
H	6.901717	-1.592254	0.756722
H	-0.036619	2.755043	-0.663556
H	-1.425926	2.694294	-1.760049
H	-0.713707	4.242240	-1.319011

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	1.364482
O1	C6	1.422268
O2	C14	1.369003
O2	C9	1.374736
O3	C18	1.434639
O3	C15	1.336628
O4	C15	1.219003
N5	H31	1.008644
N5	C15	1.343941
N5	C7	1.445634
C6	H23	1.091379
C6	H24	1.090250
C6	C7	1.518476
C7	H25	1.090958
C7	H26	1.088835
C8	C11	1.390516
C8	C10	1.391703
C9	C12	1.388234
C9	C13	1.384986
C10	H27	1.082602
C10	C12	1.385180
C11	H28	1.081825
C11	C13	1.387396
C12	H29	1.082731
C13	H30	1.082433
C14	C17	1.389585
C14	C16	1.389997
C16	C19	1.388474
C16	H32	1.082423
C17	C20	1.386615
C17	H33	1.082741
C18	H34	1.088977
C18	H35	1.090922
C18	C22	1.510623
C19	C21	1.388199
C19	H36	1.082166
C20	H37	1.082174
C20	C21	1.388676
C21	H38	1.081717
C22	H40	1.089385
C22	H41	1.090715
C22	H39	1.090105

Solvation input


CPCM Dielectric	-0.03559378Eh
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	-1015.01738194	Eh
Nuclear Repulsion	1787.78820193	Eh
Electronic Energy	-2802.80558387	Eh
One Electron Energy	-4934.17051261	Eh
Two Electron Energy	2131.36492874	Eh
Potential Energy	-2025.64381095	Eh
Kinetic Energy	1010.62642901	Eh
Virial Ratio	2.00434478
Dispersion correction	-0.020838085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34479	2.61274	0.26795
y	4.67479	-5.12566	-0.45087
z	-0.78999	1.77329	0.98329
μ [Debye]			2.83264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01738194	Eh
Final Single Point Energy	-1015.03822003
CPCM Dielectric	-0.03559378	Eh
Nuclear Repulsion	1787.78820193	Eh
Dispersion correction	-0.020838085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License