Phenthoate_CONF153_water

Title:	Phenthoate_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381513
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_CONF153_water
S	1.048283	-0.887649	0.158019
S	1.761846	2.114704	-1.339717
P	1.719228	1.083456	0.284193
O	-0.856986	-2.875166	-0.334118
O	3.122437	0.837993	1.017592
O	0.849128	1.669946	1.486778
O	-1.691664	-2.101856	-2.258406
C	-0.444134	-0.613670	-0.874702
C	-1.471423	0.249923	-0.186134
C	-1.056694	-1.950302	-1.244996
C	-1.962772	-0.078411	1.075327
C	-1.921517	1.402515	-0.818050
C	-2.887337	0.745306	1.696093
C	-2.848498	2.227793	-0.193680
C	-3.329853	1.902730	1.065222
C	-1.436163	-4.181628	-0.543275
C	-1.105806	-5.023068	0.660642
C	4.293772	0.512926	0.258887
C	0.501775	3.057682	1.576428
H	-0.128775	-0.135412	-1.803563
H	-1.610043	-0.965566	1.586326
H	-1.538671	1.662774	-1.796472
H	-3.260053	0.487244	2.678555
H	-3.186569	3.127386	-0.690890
H	-4.045463	2.548168	1.557289
H	-2.514752	-4.079315	-0.669498
H	-1.020881	-4.613778	-1.454888
H	-0.029746	-5.137643	0.790805
H	-1.527233	-4.601993	1.573235
H	-1.532159	-6.016298	0.523484
H	5.103354	0.394408	0.973604
H	4.541991	1.312777	-0.438099
H	4.165912	-0.419283	-0.292712
H	1.379447	3.668504	1.785417
H	-0.201027	3.141628	2.400891
H	0.026425	3.406930	0.660872

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	1.835452
S1	P3	2.085987
S2	P3	1.924155
P3	O5	1.602224
P3	O6	1.596012
O4	C16	1.444311
O4	C10	1.313376
O5	C18	1.432944
O6	C19	1.433354
O7	C10	1.205469
C8	H20	1.091313
C8	C9	1.508390
C8	C10	1.516223
C9	C12	1.389378
C9	C11	1.393022
C11	H21	1.082858
C11	C13	1.385164
C12	H22	1.082412
C12	C14	1.389322
C13	C15	1.390485
C13	H23	1.082010
C14	C15	1.386435
C14	H24	1.082025
C15	H25	1.082043
C16	H27	1.090986
C16	H26	1.090759
C16	C17	1.505514
C17	H30	1.089539
C17	H29	1.089831
C17	H28	1.089943
C18	H31	1.086411
C18	H33	1.090699
C18	H32	1.089570
C19	H34	1.089536
C19	H35	1.086608
C19	H36	1.089116

Solvation input


CPCM Dielectric	-0.02925031Eh
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	-1906.35932320	Eh
Nuclear Repulsion	2027.60431600	Eh
Electronic Energy	-3933.96363920	Eh
One Electron Energy	-6656.24363462	Eh
Two Electron Energy	2722.27999542	Eh
Potential Energy	-3807.33751786	Eh
Kinetic Energy	1900.97819466	Eh
Virial Ratio	2.00283072
Dispersion correction	-0.019427172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47832	6.57108	0.09275
y	-7.16310	6.74802	-0.41508
z	6.39479	-4.84856	1.54623
μ [Debye]			4.07617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3593232	Eh
Final Single Point Energy	-1906.37875037
CPCM Dielectric	-0.02925031	Eh
Nuclear Repulsion	2027.604316	Eh
Dispersion correction	-0.019427172	Eh

Report data

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