Fenoxycarb_CONF89_water

Title:	Fenoxycarb_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351145
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_CONF89_water
O	-3.175528	-1.929686	0.301567
O	2.335803	-2.011042	0.387984
O	-1.385084	2.173576	-0.780609
O	-3.224467	2.477066	0.488667
N	-3.090029	0.784894	-1.022942
C	-4.014606	-0.832936	0.634613
C	-4.260372	0.076136	-0.555544
C	-1.821478	-1.829911	0.337168
C	0.965994	-1.885356	0.346587
C	-1.128321	-2.826059	-0.347947
C	-1.100945	-0.856874	1.025472
C	0.255374	-2.852083	-0.348220
C	0.287529	-0.889042	1.031651
C	3.142318	-0.921832	0.196663
C	-2.611467	1.856652	-0.363034
C	2.800918	0.139356	-0.633122
C	4.374477	-0.947014	0.839293
C	-0.768965	3.351997	-0.240541
C	3.702189	1.182115	-0.803693
C	5.266914	0.097276	0.651182
C	4.934146	1.170680	-0.164763
C	0.708454	3.266057	-0.524373
H	-4.966639	-1.273854	0.932758
H	-3.640819	-0.274423	1.495543
H	-4.649024	-0.510045	-1.388102
H	-5.039625	0.790377	-0.288917
H	-1.679769	-3.585684	-0.887273
H	-1.591159	-0.071736	1.584450
H	0.780439	-3.632271	-0.884365
H	0.826919	-0.131531	1.586544
H	-2.446759	0.275524	-1.610612
H	1.847454	0.164635	-1.145307
H	4.629969	-1.781291	1.480170
H	-0.944354	3.414147	0.833489
H	-1.211115	4.233981	-0.708035
H	3.431547	2.010169	-1.445996
H	6.224308	0.072848	1.154950
H	5.628732	1.988140	-0.303077
H	1.158917	2.420976	-0.004873
H	0.916669	3.173214	-1.590371
H	1.195015	4.173368	-0.166984

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	1.420504
O1	C8	1.358188
O2	C14	1.368740
O2	C9	1.376186
O3	C15	1.333726
O3	C18	1.435253
O4	C15	1.219048
N5	C7	1.445857
N5	C15	1.346538
N5	H31	1.009262
C6	C7	1.517658
C6	H24	1.092179
C6	H23	1.090718
C7	H26	1.090168
C7	H25	1.089868
C8	C10	1.393614
C8	C11	1.392742
C9	C12	1.386470
C9	C13	1.386459
C10	C12	1.383940
C10	H27	1.082588
C11	H28	1.081299
C11	C13	1.388860
C12	H29	1.082515
C13	H30	1.082899
C14	C16	1.389682
C14	C17	1.389900
C16	H32	1.082620
C16	C19	1.388787
C17	H33	1.082598
C17	C20	1.386496
C18	H34	1.090030
C18	H35	1.091761
C18	C22	1.506889
C19	H36	1.082346
C19	C21	1.387833
C20	H37	1.082119
C20	C21	1.388775
C21	H38	1.081583
C22	H41	1.089808
C22	H39	1.089477
C22	H40	1.090103

Solvation input


CPCM Dielectric	-0.03572145Eh
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	-1015.01803406	Eh
Nuclear Repulsion	1793.66343575	Eh
Electronic Energy	-2808.68146981	Eh
One Electron Energy	-4945.09397450	Eh
Two Electron Energy	2136.41250469	Eh
Potential Energy	-2025.63713712	Eh
Kinetic Energy	1010.61910305	Eh
Virial Ratio	2.00435271
Dispersion correction	-0.020810306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40851	-0.21645	0.19206
y	10.67638	-10.35932	0.31707
z	-1.48890	0.76551	-0.72339
μ [Debye]			2.06609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01803406	Eh
Final Single Point Energy	-1015.03884437
CPCM Dielectric	-0.03572145	Eh
Nuclear Repulsion	1793.66343575	Eh
Dispersion correction	-0.020810306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License