Phenthoate_CONF271_water

Title:	Phenthoate_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381498
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_CONF271_water
S	0.427437	0.103885	1.071501
S	1.816270	0.771547	-1.978038
P	2.072388	0.744913	-0.070960
O	-0.209443	-2.578328	0.025972
O	3.297752	-0.113617	0.486845
O	2.487162	2.117665	0.631854
O	-2.396872	-2.147593	-0.072735
C	-0.838828	-0.321835	-0.182217
C	-1.990822	0.634468	-0.119518
C	-1.249572	-1.778074	-0.050768
C	-2.797481	0.725616	1.013229
C	-2.245164	1.465003	-1.203977
C	-3.841145	1.635496	1.055256
C	-3.293374	2.376014	-1.162885
C	-4.092964	2.462371	-0.034006
C	-0.448312	-3.999558	0.075343
C	0.888429	-4.685448	0.179887
C	3.353852	-1.520849	0.223344
C	1.673143	3.279845	0.439544
H	-0.346860	-0.234425	-1.159745
H	-2.611979	0.088989	1.870526
H	-1.620713	1.402290	-2.086840
H	-4.462565	1.699152	1.938707
H	-3.481970	3.016538	-2.014258
H	-4.909592	3.171514	0.000653
H	-1.076714	-4.231708	0.936678
H	-0.977973	-4.306968	-0.827988
H	0.730933	-5.763761	0.186373
H	1.531945	-4.446740	-0.667015
H	1.407792	-4.420172	1.100777
H	2.578237	-2.049456	0.777386
H	4.328261	-1.861250	0.561776
H	3.249701	-1.731590	-0.841506
H	2.115797	4.070334	1.038810
H	0.650321	3.105564	0.777929
H	1.661894	3.581307	-0.607545

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	2.102855
S1	C8	1.832068
S2	P3	1.924384
P3	O5	1.596790
P3	O6	1.597008
O4	C16	1.442009
O4	C10	1.314596
O5	C18	1.432788
O6	C19	1.431877
O7	C10	1.205539
C8	H20	1.097832
C8	C9	1.498512
C8	C10	1.518757
C9	C11	1.393601
C9	C12	1.389435
C11	C13	1.385237
C11	H21	1.083819
C12	H22	1.083199
C12	C14	1.389379
C13	C15	1.390549
C13	H23	1.081989
C14	C15	1.386063
C14	H24	1.081978
C15	H25	1.082112
C16	H26	1.091183
C16	H27	1.091352
C16	C17	1.506071
C17	H29	1.090109
C17	H28	1.089773
C17	H30	1.090022
C18	H31	1.089939
C18	H32	1.086224
C18	H33	1.090488
C19	H36	1.089679
C19	H35	1.091349
C19	H34	1.086248

Solvation input


CPCM Dielectric	-0.03064828Eh
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	-1906.35937181	Eh
Nuclear Repulsion	2004.05374473	Eh
Electronic Energy	-3910.41311653	Eh
One Electron Energy	-6608.64969041	Eh
Two Electron Energy	2698.23657387	Eh
Potential Energy	-3807.32511806	Eh
Kinetic Energy	1900.96574626	Eh
Virial Ratio	2.00283731
Dispersion correction	-0.018310767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35508	3.70541	0.35034
y	-9.17951	8.61739	-0.56212
z	1.51426	-0.90870	0.60557
μ [Debye]			2.28116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35937181	Eh
Final Single Point Energy	-1906.37768257
CPCM Dielectric	-0.03064828	Eh
Nuclear Repulsion	2004.05374473	Eh
Dispersion correction	-0.018310767	Eh

Report data

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