iprobenfos_CONF459_water

Title:	iprobenfos_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398061
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF459_water
S	-0.198779	0.497636	-0.415383
P	1.439412	-0.187116	0.666851
O	2.602586	-0.151002	-0.418029
O	1.239240	-1.736406	0.942662
O	1.661579	0.555518	1.930275
C	3.292026	1.094413	-0.735020
C	1.011110	-2.718464	-0.107213
C	-1.396720	0.644749	0.977657
C	4.539088	1.193135	0.113557
C	3.582281	1.070596	-2.215858
C	2.231231	-3.607196	-0.191956
C	-0.255245	-3.467232	0.236970
C	-2.736836	0.981751	0.404551
C	-3.094122	2.309491	0.187005
C	-3.635286	-0.026745	0.068538
C	-4.335458	2.624935	-0.346284
C	-4.878135	0.287470	-0.462002
C	-5.230427	1.614397	-0.670934
H	2.627894	1.934406	-0.512387
H	0.869979	-2.203198	-1.061640
H	-1.046836	1.422947	1.652413
H	-1.428503	-0.302383	1.514339
H	5.216049	0.362112	-0.083123
H	5.065988	2.118645	-0.117900
H	4.301824	1.205097	1.176091
H	2.666267	0.988710	-2.799770
H	4.238903	0.240155	-2.476629
H	4.080684	1.995950	-2.503366
H	3.126282	-3.034213	-0.433577
H	2.400246	-4.138437	0.745702
H	2.089511	-4.349198	-0.977578
H	-0.163486	-3.984674	1.192877
H	-0.458652	-4.213170	-0.531011
H	-1.113412	-2.795259	0.284022
H	-2.399457	3.099815	0.444499
H	-3.362316	-1.062629	0.232890
H	-4.605454	3.660654	-0.504984
H	-5.572891	-0.503847	-0.710202
H	-6.200421	1.860068	-1.082888

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.843167
S1	P2	2.079371
P2	O4	1.586329
P2	O3	1.590988
P2	O5	1.482263
O3	C6	1.458379
O4	C7	1.455582
C6	H19	1.093721
C6	C10	1.509204
C6	C9	1.511619
C7	H20	1.093777
C7	C11	1.511860
C7	C12	1.510884
C8	H21	1.087799
C8	C13	1.495972
C8	H22	1.089081
C9	H23	1.089752
C9	H24	1.089846
C9	H25	1.088768
C10	H28	1.089654
C10	H26	1.089376
C10	H27	1.090315
C11	H30	1.090865
C11	H29	1.089865
C11	H31	1.089887
C12	H32	1.090836
C12	H34	1.090968
C12	H33	1.089767
C13	C14	1.392075
C13	C15	1.391827
C14	H35	1.083270
C14	C16	1.387378
C15	H36	1.083780
C15	C17	1.387400
C16	H37	1.082034
C16	C18	1.388364
C17	H38	1.081883
C17	C18	1.388704
C18	H39	1.082104

Solvation input


CPCM Dielectric	-0.03288260Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.48168868	Eh
Nuclear Repulsion	1688.78212540	Eh
Electronic Energy	-3162.26381409	Eh
One Electron Energy	-5379.27794289	Eh
Two Electron Energy	2217.01412880	Eh
Potential Energy	-2942.12482744	Eh
Kinetic Energy	1468.64313876	Eh
Virial Ratio	2.00329457
Dispersion correction	-0.017808564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.12383	-8.66433	-0.54050
y	-7.42413	6.83905	-0.58508
z	-7.15731	5.32165	-1.83566
μ [Debye]			5.08619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48168868	Eh
Final Single Point Energy	-1473.49949725
CPCM Dielectric	-0.0328826	Eh
Nuclear Repulsion	1688.7821254	Eh
Dispersion correction	-0.017808564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License