Phenthoate_CONF195_octanol

Title:	Phenthoate_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381552
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_CONF195_octanol
S	1.441436	-0.705635	0.359940
S	1.521253	2.027698	-1.689619
P	1.780358	1.334215	0.087700
O	-1.724360	-2.578310	-0.818361
O	3.265538	1.426189	0.684269
O	0.949511	2.023819	1.262463
O	0.384547	-3.216488	-0.422941
C	-0.149009	-0.872404	-0.538286
C	-1.253115	-0.034430	0.042070
C	-0.452243	-2.363724	-0.568164
C	-1.639576	-0.178160	1.372456
C	-1.890806	0.909011	-0.753242
C	-2.647132	0.614818	1.895631
C	-2.902475	1.704223	-0.228856
C	-3.280032	1.561477	1.096989
C	-2.194970	-3.937934	-0.919356
C	-2.396529	-4.575128	0.435077
C	4.394908	1.067551	-0.117679
C	0.356832	3.320043	1.130239
H	0.028658	-0.573075	-1.577861
H	-1.146014	-0.904625	2.007790
H	-1.594486	1.028143	-1.787694
H	-2.940715	0.496639	2.930716
H	-3.389416	2.437382	-0.859019
H	-4.063781	2.183470	1.510082
H	-3.143126	-3.851367	-1.447403
H	-1.515929	-4.521934	-1.542721
H	-1.459359	-4.724080	0.969977
H	-3.065614	-3.981252	1.058639
H	-2.856678	-5.554447	0.296335
H	4.333125	0.033610	-0.461520
H	5.272314	1.176597	0.514899
H	4.488770	1.727273	-0.980280
H	-0.279925	3.454365	2.001050
H	-0.248142	3.393485	0.227412
H	1.119146	4.099269	1.117395

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	2.085658
S1	C8	1.834158
S2	P3	1.925336
P3	O5	1.603157
P3	O6	1.595597
O4	C16	1.442308
O4	C10	1.314126
O5	C18	1.430810
O6	C19	1.431415
O7	C10	1.203542
C8	H20	1.096303
C8	C10	1.522130
C8	C9	1.502685
C9	C12	1.388975
C9	C11	1.392816
C11	H21	1.083976
C11	C13	1.384809
C12	H22	1.082631
C12	C14	1.389538
C13	C15	1.390883
C13	H23	1.082385
C14	C15	1.385926
C14	H24	1.082469
C15	H25	1.082490
C16	H26	1.088727
C16	H27	1.091209
C16	C17	1.510341
C17	H30	1.090895
C17	H29	1.090501
C17	H28	1.089308
C18	H32	1.087146
C18	H31	1.091365
C18	H33	1.090011
C19	H36	1.090175
C19	H34	1.087113
C19	H35	1.089258

Solvation input


CPCM Dielectric	-0.02501033Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36802118	Eh
Nuclear Repulsion	2028.52561891	Eh
Electronic Energy	-3934.89364009	Eh
One Electron Energy	-6658.20939416	Eh
Two Electron Energy	2723.31575407	Eh
Potential Energy	-3807.32444132	Eh
Kinetic Energy	1900.95642014	Eh
Virial Ratio	2.00284678
Dispersion correction	-0.019586692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.23708	10.89867	-1.33841
y	-5.49929	5.66489	0.16560
z	3.25235	-2.97119	0.28115
μ [Debye]			3.50161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36802118	Eh
Final Single Point Energy	-1906.38760787
CPCM Dielectric	-0.02501033	Eh
Nuclear Repulsion	2028.52561891	Eh
Dispersion correction	-0.019586692	Eh

Report data

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