Fenoxycarb_CONF44_water

Title:	Fenoxycarb_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351170
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_CONF44_water
O	-2.835321	-1.508508	-1.018631
O	2.249803	-1.308884	1.109214
O	-2.251871	2.351348	0.825901
O	-2.690891	1.718497	-1.297403
N	-3.899775	0.929711	0.462841
C	-4.038812	-1.449683	-0.268009
C	-4.653199	-0.062755	-0.265654
C	-1.619174	-1.423172	-0.426840
C	0.990624	-1.312450	0.554057
C	-0.528873	-1.643281	-1.270285
C	-1.386526	-1.154732	0.917896
C	0.765401	-1.598223	-0.787246
C	-0.083174	-1.093619	1.398069
C	3.301240	-0.714253	0.464466
C	-2.921133	1.659485	-0.102018
C	4.563963	-1.214987	0.759961
C	3.157945	0.362955	-0.402587
C	-1.168742	3.186491	0.396721
C	5.683668	-0.636873	0.181650
C	4.287970	0.923850	-0.981815
C	5.553433	0.430235	-0.697513
C	0.103558	2.405099	0.168318
H	-4.736289	-2.128254	-0.762357
H	-3.900664	-1.821193	0.750394
H	-4.808086	0.280551	-1.287687
H	-5.642105	-0.142800	0.187092
H	-0.701872	-1.866042	-2.315681
H	-2.193046	-0.981315	1.616017
H	1.588989	-1.791192	-1.462668
H	0.087502	-0.875054	2.444638
H	-3.905242	0.859965	1.469981
H	4.665439	-2.050056	1.441771
H	2.182456	0.768624	-0.634805
H	-1.035546	3.898112	1.210389
H	-1.453638	3.753705	-0.490625
H	6.663767	-1.031486	0.415731
H	4.170286	1.758494	-1.660665
H	6.428431	0.872465	-1.154489
H	0.903638	3.097474	-0.095203
H	0.409791	1.873002	1.069101
H	0.006662	1.685803	-0.645269

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	1.419607
O1	C8	1.355180
O2	C9	1.376134
O2	C14	1.369235
O3	C18	1.433467
O3	C15	1.337019
O4	C15	1.218786
N5	C7	1.443378
N5	H31	1.009567
N5	C15	1.345130
C6	C7	1.516920
C6	H24	1.092817
C6	H23	1.091473
C7	H25	1.089220
C7	H26	1.090560
C8	C10	1.395924
C8	C11	1.390863
C9	C13	1.383216
C9	C12	1.389779
C10	H27	1.082776
C10	C12	1.382209
C11	C13	1.390334
C11	H28	1.080704
C12	H29	1.082464
C13	H30	1.082685
C14	C17	1.390213
C14	C16	1.390152
C16	H32	1.082822
C16	C19	1.386506
C17	H33	1.081698
C17	C20	1.388188
C18	H34	1.089129
C18	H35	1.091000
C18	C22	1.510460
C19	H36	1.082177
C19	C21	1.388743
C20	C21	1.387761
C20	H37	1.082274
C21	H38	1.081673
C22	H41	1.090275
C22	H39	1.090392
C22	H40	1.090099

Solvation input


CPCM Dielectric	-0.04364341Eh
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	-1015.01821518	Eh
Nuclear Repulsion	1806.48081817	Eh
Electronic Energy	-2821.49903335	Eh
One Electron Energy	-4971.92606429	Eh
Two Electron Energy	2150.42703094	Eh
Potential Energy	-2025.63801716	Eh
Kinetic Energy	1010.61980198	Eh
Virial Ratio	2.00435219
Dispersion correction	-0.021702467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28711	0.38672	-0.90039
y	5.85089	-5.88412	-0.03323
z	0.31516	1.15261	1.46778
μ [Debye]			4.37763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01821518	Eh
Final Single Point Energy	-1015.03991765
CPCM Dielectric	-0.04364341	Eh
Nuclear Repulsion	1806.48081817	Eh
Dispersion correction	-0.021702467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License