Phenthoate_CONF213_water

Title:	Phenthoate_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381507
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_CONF213_water
S	0.214895	1.087069	0.987649
S	3.440107	1.660161	1.336069
P	2.121994	0.834198	0.209175
O	-0.590048	-1.871924	-1.312344
O	1.949899	1.383909	-1.280511
O	2.300817	-0.736023	-0.073305
O	-0.539018	-1.916345	0.925672
C	-0.815188	0.183529	-0.232022
C	-2.259359	0.538352	0.026470
C	-0.616963	-1.317719	-0.117464
C	-3.000724	1.130922	-0.990622
C	-2.862800	0.285524	1.256703
C	-4.332638	1.462090	-0.785209
C	-4.192434	0.622683	1.460587
C	-4.930802	1.209665	0.440912
C	-0.478182	-3.307229	-1.403072
C	-1.809561	-3.990920	-1.205778
C	3.039643	1.310255	-2.212721
C	2.760323	-1.615830	0.959080
H	-0.544433	0.519167	-1.231982
H	-2.534990	1.333975	-1.946951
H	-2.302903	-0.170182	2.063752
H	-4.900380	1.919664	-1.584551
H	-4.652390	0.426098	2.419923
H	-5.968206	1.470818	0.603523
H	-0.099249	-3.483339	-2.407554
H	0.269994	-3.665394	-0.694712
H	-1.681790	-5.060794	-1.371650
H	-2.201248	-3.856396	-0.198430
H	-2.549931	-3.630178	-1.919514
H	2.785840	1.966544	-3.040218
H	3.163588	0.293545	-2.582836
H	3.971572	1.651005	-1.760305
H	3.785161	-1.375896	1.240007
H	2.724709	-2.621735	0.548994
H	2.124717	-1.566000	1.843212

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	2.075329
S1	C8	1.834408
S2	P3	1.920814
P3	O6	1.605418
P3	O5	1.597174
O4	C10	1.317424
O4	C16	1.442514
O5	C18	1.435960
O6	C19	1.432140
O7	C10	1.205222
C8	H20	1.088982
C8	C10	1.518605
C8	C9	1.509420
C9	C11	1.391128
C9	C12	1.393390
C11	H21	1.082915
C11	C13	1.387754
C12	H22	1.082811
C12	C14	1.386785
C13	H23	1.081967
C13	C15	1.387405
C14	H24	1.081911
C14	C15	1.389054
C15	H25	1.082058
C16	H27	1.090790
C16	H26	1.087929
C16	C17	1.509612
C17	H28	1.090169
C17	H30	1.089817
C17	H29	1.089158
C18	H32	1.089058
C18	H31	1.086224
C18	H33	1.090542
C19	H34	1.089395
C19	H36	1.090031
C19	H35	1.086869

Solvation input


CPCM Dielectric	-0.03054595Eh
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	-1906.36310202	Eh
Nuclear Repulsion	2004.51483923	Eh
Electronic Energy	-3910.87794125	Eh
One Electron Energy	-6609.91396285	Eh
Two Electron Energy	2699.03602161	Eh
Potential Energy	-3807.30808472	Eh
Kinetic Energy	1900.94498269	Eh
Virial Ratio	2.00285022
Dispersion correction	-0.018208132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.56194	8.69785	-0.86409
y	-16.01286	14.36531	-1.64755
z	-10.11985	7.67041	-2.44944
μ [Debye]			7.81817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36310202	Eh
Final Single Point Energy	-1906.38131015
CPCM Dielectric	-0.03054595	Eh
Nuclear Repulsion	2004.51483923	Eh
Dispersion correction	-0.018208132	Eh

Report data

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