Phenthoate_CONF147_water

Title:	Phenthoate_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381516
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_CONF147_water
S	1.321431	-0.550056	0.803304
S	1.668902	1.321217	-2.047002
P	1.770377	1.262798	-0.125374
O	-1.534075	-2.824347	-0.483562
O	3.205693	1.556620	0.525593
O	0.852552	2.294868	0.675031
O	-0.253777	-2.846162	1.359011
C	-0.207109	-0.949674	-0.124603
C	-1.308744	0.057588	0.090048
C	-0.647285	-2.320512	0.347468
C	-1.870729	0.705745	-1.002481
C	-1.761146	0.356810	1.372796
C	-2.869099	1.654129	-0.816682
C	-2.756036	1.302942	1.556728
C	-3.310027	1.957611	0.462275
C	-2.108890	-4.115198	-0.189163
C	-1.183821	-5.248089	-0.564066
C	4.391415	0.975044	-0.028623
C	0.384276	3.515810	0.088696
H	0.041088	-1.003469	-1.187280
H	-1.520483	0.478232	-2.000945
H	-1.326109	-0.135944	2.233984
H	-3.295103	2.159136	-1.673638
H	-3.098657	1.533177	2.556902
H	-4.081750	2.701834	0.608989
H	-2.398660	-4.159308	0.861201
H	-3.016085	-4.144525	-0.788832
H	-0.886730	-5.188949	-1.611029
H	-0.286553	-5.276089	0.052703
H	-1.711871	-6.191389	-0.422368
H	4.551593	1.314370	-1.051452
H	4.347410	-0.114739	-0.012295
H	5.218599	1.304818	0.594054
H	-0.311565	3.947969	0.802816
H	-0.133626	3.330205	-0.851115
H	1.206305	4.210544	-0.081388

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	P3	2.085770
S1	C8	1.832250
S2	P3	1.925192
P3	O6	1.596314
P3	O5	1.603191
O4	C10	1.315620
O4	C16	1.443392
O5	C18	1.432244
O6	C19	1.433098
O7	C10	1.205975
C8	C10	1.515191
C8	H20	1.092602
C8	C9	1.508062
C9	C12	1.392711
C9	C11	1.389084
C11	H21	1.082296
C11	C13	1.389495
C12	C14	1.385209
C12	H22	1.083378
C13	C15	1.386452
C13	H23	1.082074
C14	C15	1.390441
C14	H24	1.082010
C15	H25	1.082104
C16	H26	1.090494
C16	C17	1.509883
C16	H27	1.087872
C17	H30	1.090289
C17	H28	1.089905
C17	H29	1.089164
C18	H33	1.086605
C18	H32	1.090793
C18	H31	1.089485
C19	H34	1.086703
C19	H36	1.089640
C19	H35	1.088998

Solvation input


CPCM Dielectric	-0.02826918Eh
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	-1906.35974937	Eh
Nuclear Repulsion	2024.82892896	Eh
Electronic Energy	-3931.18867833	Eh
One Electron Energy	-6651.00874378	Eh
Two Electron Energy	2719.82006545	Eh
Potential Energy	-3807.32950849	Eh
Kinetic Energy	1900.96975912	Eh
Virial Ratio	2.00283539
Dispersion correction	-0.019345604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91726	7.96479	-0.95246
y	-6.28274	6.44922	0.16647
z	-1.75356	1.23773	-0.51583
μ [Debye]			2.78554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35974937	Eh
Final Single Point Energy	-1906.37909497
CPCM Dielectric	-0.02826918	Eh
Nuclear Repulsion	2024.82892896	Eh
Dispersion correction	-0.019345604	Eh

Report data

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