Phorate_CONF393_octanol

Title:	Phorate_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310942
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF393_octanol
S	0.596076	1.202111	-1.384382
S	2.411642	-1.088305	-0.601492
S	-0.443493	0.444183	1.779661
P	-0.819443	0.344203	-0.110412
O	-2.153127	1.076612	-0.611583
O	-1.015130	-1.109983	-0.735563
C	-2.717442	2.231189	0.037889
C	-1.457472	-2.235594	0.045757
C	2.127818	0.698372	-0.546217
C	3.020813	-1.382444	1.086761
C	-1.940115	3.497039	-0.224780
C	-2.918199	-2.145969	0.412911
C	3.214028	-2.873372	1.286653
H	-2.801328	2.038042	1.109290
H	-3.725749	2.306860	-0.366763
H	-0.830182	-2.328422	0.934706
H	-1.267727	-3.101384	-0.587024
H	2.921384	1.243001	-1.058714
H	2.098683	1.038574	0.489449
H	3.960318	-0.850103	1.239355
H	2.284778	-0.991054	1.790536
H	-1.822772	3.685205	-1.292168
H	-2.487988	4.337632	0.203285
H	-0.952912	3.478868	0.237125
H	-3.117428	-1.325897	1.103802
H	-3.546734	-2.020223	-0.468940
H	-3.217805	-3.070687	0.907914
H	2.279250	-3.419487	1.154311
H	3.949188	-3.284290	0.593803
H	3.571512	-3.066104	2.298784

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	P4	2.088708
S1	C9	1.817280
S2	C10	1.818737
S2	C9	1.809924
S3	P4	1.929692
P4	O5	1.601970
P4	O6	1.594918
O5	C7	1.439900
O6	C8	1.439836
C7	C11	1.508512
C7	H14	1.091899
C7	H15	1.089106
C8	C12	1.508827
C8	H16	1.091943
C8	H17	1.089040
C9	H19	1.090500
C9	H18	1.090422
C10	C13	1.516626
C10	H21	1.090978
C10	H20	1.090569
C11	H23	1.090872
C11	H22	1.090180
C11	H24	1.090072
C12	H27	1.090823
C12	H25	1.090661
C12	H26	1.090197
C13	H28	1.090672
C13	H29	1.090576
C13	H30	1.090573

Solvation input


CPCM Dielectric	-0.01487036Eh
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	-1963.55934132	Eh
Nuclear Repulsion	1441.29217244	Eh
Electronic Energy	-3404.85151376	Eh
One Electron Energy	-5574.56221959	Eh
Two Electron Energy	2169.71070583	Eh
Potential Energy	-3922.31354358	Eh
Kinetic Energy	1958.75420226	Eh
Virial Ratio	2.00245316
Dispersion correction	-0.013738963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65973	1.51200	-0.14773
y	-5.09898	5.22710	0.12811
z	7.74685	-7.16062	0.58623
μ [Debye]			1.57078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55934132	Eh
CPCM Dielectric	-0.01487036	Eh
Nuclear Repulsion	1441.29217244	Eh
Dispersion correction	-0.013738963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License