Phenthoate_CONF96_water

Title:	Phenthoate_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381490
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF96_water
S	1.254544	-0.668350	0.008694
S	1.383313	2.262313	-1.737700
P	1.691492	1.379731	-0.059734
O	-0.396085	-2.913942	-0.233361
O	3.193106	1.340784	0.496990
O	0.911746	2.088788	1.135830
O	-1.616450	-2.292597	-2.007121
C	-0.370172	-0.632797	-0.840426
C	-1.419180	0.099358	-0.039850
C	-0.853860	-2.044813	-1.106872
C	-2.096202	1.165591	-0.618802
C	-1.721156	-0.278280	1.266882
C	-3.061716	1.856232	0.102198
C	-2.683660	0.413287	1.984838
C	-3.354905	1.483558	1.405184
C	-0.908859	-4.263869	-0.256547
C	-2.256939	-4.351175	0.417766
C	4.282963	0.950614	-0.347688
C	1.026596	1.658095	2.499780
H	-0.234630	-0.145761	-1.807932
H	-1.862834	1.463403	-1.632861
H	-1.195874	-1.100633	1.736623
H	-3.579378	2.688978	-0.355223
H	-2.908460	0.118050	3.001253
H	-4.101888	2.024885	1.970599
H	-0.941338	-4.632192	-1.282149
H	-0.164560	-4.842290	0.286090
H	-3.030691	-3.813146	-0.128576
H	-2.555618	-5.398531	0.469267
H	-2.216451	-3.966784	1.437075
H	4.260062	-0.121636	-0.545924
H	5.197324	1.196465	0.185946
H	4.261193	1.493802	-1.292866
H	1.945074	2.040020	2.942939
H	1.004993	0.571329	2.585251
H	0.171861	2.070002	3.029341

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	1.833568
S1	P3	2.095290
S2	P3	1.920806
P3	O6	1.593781
P3	O5	1.601969
O4	C10	1.314521
O4	C16	1.444222
O5	C18	1.433004
O6	C19	1.434938
O7	C10	1.205566
C8	C10	1.516159
C8	H20	1.091624
C8	C9	1.509103
C9	C11	1.389387
C9	C12	1.393323
C11	H21	1.082344
C11	C13	1.388900
C12	H22	1.082978
C12	C14	1.385691
C13	C15	1.386585
C13	H23	1.081977
C14	C15	1.389982
C14	H24	1.082035
C15	H25	1.081995
C16	C17	1.509848
C16	H26	1.090218
C16	H27	1.087661
C17	H30	1.090131
C17	H29	1.090328
C17	H28	1.089338
C18	H32	1.086860
C18	H31	1.090661
C18	H33	1.090362
C19	H34	1.088971
C19	H36	1.086588
C19	H35	1.090336

Solvation input


CPCM Dielectric	-0.03171273Eh
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	-1906.35956028	Eh
Nuclear Repulsion	2035.19644389	Eh
Electronic Energy	-3941.55600416	Eh
One Electron Energy	-6671.30653204	Eh
Two Electron Energy	2729.75052788	Eh
Potential Energy	-3807.32093260	Eh
Kinetic Energy	1900.96137233	Eh
Virial Ratio	2.00283971
Dispersion correction	-0.019906374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29446	7.93787	0.64341
y	-11.37622	9.83672	-1.53950
z	10.16370	-7.71270	2.45100
μ [Debye]			7.53654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35956028	Eh
Final Single Point Energy	-1906.37946665
CPCM Dielectric	-0.03171273	Eh
Nuclear Repulsion	2035.19644389	Eh
Dispersion correction	-0.019906374	Eh

Report data

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