Fenoxycarb_CONF78_water

Title:	Fenoxycarb_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351152
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_CONF78_water
O	-2.737787	-1.976322	-0.827562
O	2.169960	0.036647	0.682983
O	-1.972940	2.360109	0.027227
O	-3.709553	1.520906	1.204579
N	-3.336320	0.922073	-0.953231
C	-3.918340	-1.406116	-0.275222
C	-4.322552	-0.134078	-0.998303
C	-1.532449	-1.477616	-0.421666
C	0.983683	-0.525289	0.277445
C	-0.589570	-1.191911	-1.403537
C	-1.201518	-1.297525	0.916989
C	0.665563	-0.715082	-1.060557
C	0.056461	-0.827143	1.261961
C	3.359469	-0.347786	0.124797
C	-3.052048	1.586219	0.180305
C	4.351550	0.622561	0.057085
C	3.610815	-1.646314	-0.302055
C	-1.613244	3.242949	1.099107
C	5.603625	0.288918	-0.436716
C	4.866657	-1.962172	-0.803029
C	5.867038	-1.002307	-0.873968
C	-0.777073	2.565253	2.159003
H	-4.707948	-2.146999	-0.404056
H	-3.815682	-1.229913	0.797318
H	-4.508888	-0.351756	-2.048826
H	-5.267721	0.214921	-0.579755
H	-0.844126	-1.331159	-2.446593
H	-1.904856	-1.533760	1.704605
H	1.377672	-0.479717	-1.841322
H	0.311243	-0.685220	2.304412
H	-2.656403	0.955794	-1.697309
H	4.142720	1.629493	0.395912
H	2.846369	-2.410501	-0.242731
H	-2.506574	3.697080	1.530227
H	-1.042545	4.036229	0.618405
H	6.374239	1.047306	-0.484106
H	5.062129	-2.973590	-1.134485
H	6.843207	-1.258594	-1.263199
H	-1.322150	1.775264	2.674354
H	0.135712	2.143526	1.738469
H	-0.486187	3.307476	2.903193

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	1.366126
O1	C6	1.422645
O2	C9	1.373858
O2	C14	1.369048
O3	C15	1.336717
O3	C18	1.434474
O4	C15	1.218899
N5	H31	1.008502
N5	C15	1.344174
N5	C7	1.445732
C6	H23	1.090407
C6	H24	1.091755
C6	C7	1.517997
C7	H26	1.091021
C7	H25	1.088900
C8	C11	1.390664
C8	C10	1.390942
C9	C13	1.385687
C9	C12	1.388334
C10	C12	1.385771
C10	H27	1.082661
C11	H28	1.082049
C11	C13	1.386642
C12	H29	1.082631
C13	H30	1.082479
C14	C16	1.389382
C14	C17	1.389803
C16	C19	1.386668
C16	H32	1.082740
C17	C20	1.388481
C17	H33	1.082534
C18	C22	1.510574
C18	H35	1.089066
C18	H34	1.090934
C19	H36	1.082240
C19	C21	1.388466
C20	H37	1.082145
C20	C21	1.388213
C21	H38	1.081707
C22	H41	1.090563
C22	H40	1.089899
C22	H39	1.089394

Solvation input


CPCM Dielectric	-0.03582537Eh
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	-1015.01723124	Eh
Nuclear Repulsion	1792.64303371	Eh
Electronic Energy	-2807.66026495	Eh
One Electron Energy	-4943.90219707	Eh
Two Electron Energy	2136.24193212	Eh
Potential Energy	-2025.64216509	Eh
Kinetic Energy	1010.62493385	Eh
Virial Ratio	2.00434612
Dispersion correction	-0.020989930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94199	2.30496	0.36297
y	4.30737	-4.29686	0.01051
z	2.34356	-3.45617	-1.11261
μ [Debye]			2.97485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01723124	Eh
Final Single Point Energy	-1015.03822117
CPCM Dielectric	-0.03582537	Eh
Nuclear Repulsion	1792.64303371	Eh
Dispersion correction	-0.020989930	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License