iprobenfos_CONF204_water

Title:	iprobenfos_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398084
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_CONF204_water
S	-0.091199	-0.729272	1.695592
P	1.275707	-0.659785	0.134698
O	0.923136	0.539414	-0.839169
O	0.890391	-1.837129	-0.867401
O	2.634119	-0.702859	0.732579
C	1.396233	1.910582	-0.724907
C	1.128986	-3.220434	-0.479850
C	-1.720986	-0.711818	0.842361
C	1.236133	2.476668	0.670238
C	2.812549	2.016948	-1.249518
C	-0.104292	-4.014194	-0.843291
C	2.377270	-3.705160	-1.182645
C	-2.142658	0.649954	0.388293
C	-2.190579	0.961065	-0.966310
C	-2.488845	1.628843	1.317816
C	-2.559271	2.232677	-1.386655
C	-2.858980	2.897789	0.900900
C	-2.889479	3.205558	-0.454324
H	0.726389	2.449588	-1.395941
H	1.277449	-3.272458	0.603472
H	-2.404571	-1.103610	1.596997
H	-1.702414	-1.427660	0.021823
H	1.496351	3.535087	0.643107
H	0.208398	2.398912	1.024164
H	1.896607	1.996062	1.393358
H	3.089379	3.069084	-1.318895
H	2.901025	1.585954	-2.246667
H	3.530043	1.526830	-0.591782
H	-0.302749	-3.971686	-1.915364
H	0.042987	-5.059052	-0.570382
H	-0.984946	-3.653337	-0.310922
H	2.262794	-3.658873	-2.266660
H	2.573511	-4.742039	-0.909181
H	3.249037	-3.115651	-0.898543
H	-1.936081	0.204976	-1.698930
H	-2.461427	1.398880	2.376561
H	-2.587466	2.461391	-2.444139
H	-3.121696	3.649589	1.633652
H	-3.171958	4.198025	-0.780305

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	1.839705
S1	P2	2.075970
P2	O3	1.584551
P2	O4	1.593364
P2	O5	1.484790
O3	C6	1.454984
O4	C7	1.456247
C6	C9	1.514105
C6	H19	1.090644
C6	C10	1.514094
C7	H20	1.094685
C7	C12	1.512314
C7	C11	1.510999
C8	C13	1.496131
C8	H22	1.089063
C8	H21	1.090993
C9	H24	1.089747
C9	H25	1.090922
C9	H23	1.090275
C10	H27	1.089904
C10	H26	1.090155
C10	H28	1.089784
C11	H31	1.090498
C11	H30	1.089908
C11	H29	1.091115
C12	H33	1.090143
C12	H32	1.091025
C12	H34	1.090052
C13	C15	1.393586
C13	C14	1.390696
C14	C16	1.389108
C14	H35	1.083131
C15	H36	1.083778
C15	C17	1.386017
C16	C18	1.387363
C16	H37	1.082302
C17	C18	1.390066
C17	H38	1.082196
C18	H39	1.082150

Solvation input


CPCM Dielectric	-0.03197061Eh
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	-1473.47874455	Eh
Nuclear Repulsion	1774.09745845	Eh
Electronic Energy	-3247.57620300	Eh
One Electron Energy	-5550.27608445	Eh
Two Electron Energy	2302.69988146	Eh
Potential Energy	-2942.10423264	Eh
Kinetic Energy	1468.62548809	Eh
Virial Ratio	2.00330462
Dispersion correction	-0.021820084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.16652	-3.96184	-1.79532
y	-0.76592	0.90702	0.14109
z	-7.53034	6.83254	-0.69779
μ [Debye]			4.90902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47874455	Eh
Final Single Point Energy	-1473.50056463
CPCM Dielectric	-0.03197061	Eh
Nuclear Repulsion	1774.09745845	Eh
Dispersion correction	-0.021820084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License