Phorate_CONF297_gas

Title:	Phorate_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311356
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF297_gas
S	0.759587	-1.684530	-0.224691
S	2.506051	0.422766	1.227256
S	-1.324300	0.218357	1.674904
P	-0.788451	-0.293530	-0.101419
O	-0.308609	0.863520	-1.087806
O	-1.902459	-1.010740	-1.004644
C	-0.909834	2.168849	-1.042993
C	-2.848348	-1.927817	-0.441748
C	1.740836	-1.200916	1.237096
C	3.750359	0.240590	-0.088110
C	-0.001974	3.149863	-0.340885
C	-4.190001	-1.256837	-0.262223
C	3.284214	0.717855	-1.451690
H	-1.883269	2.129989	-0.547999
H	-1.077911	2.453759	-2.081918
H	-2.485759	-2.322976	0.510751
H	-2.913867	-2.760653	-1.142449
H	1.092072	-1.228704	2.112429
H	2.490786	-1.986068	1.341452
H	4.613534	0.818946	0.244772
H	4.071556	-0.802417	-0.119004
H	0.969252	3.210134	-0.830635
H	-0.453313	4.142617	-0.359465
H	0.154135	2.862111	0.697307
H	-4.128379	-0.455028	0.472352
H	-4.552885	-0.843542	-1.203032
H	-4.922996	-1.983082	0.090232
H	2.429270	0.146828	-1.805206
H	2.991945	1.766644	-1.416441
H	4.090320	0.618827	-2.181097

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	2.084826
S1	C9	1.825802
S2	C10	1.819802
S2	C9	1.794991
S3	P4	1.924704
P4	O6	1.603502
P4	O5	1.594356
O5	C7	1.437833
O6	C8	1.432686
C7	C11	1.509819
C7	H14	1.092751
C7	H15	1.090316
C8	C12	1.510787
C8	H16	1.093104
C8	H17	1.090363
C9	H19	1.090770
C9	H18	1.089897
C10	C13	1.518033
C10	H21	1.091781
C10	H20	1.091044
C11	H23	1.090694
C11	H22	1.089389
C11	H24	1.088583
C12	H27	1.090384
C12	H26	1.089779
C12	H25	1.089172
C13	H30	1.091626
C13	H29	1.089322
C13	H28	1.087187

Total SCF energy

	Value	Units
Total Energy	-1963.54393416	Eh
Nuclear Repulsion	1450.75819524	Eh
Electronic Energy	-3414.30212941	Eh
One Electron Energy	-5592.93416235	Eh
Two Electron Energy	2178.63203294	Eh
Potential Energy	-3922.34330102	Eh
Kinetic Energy	1958.79936685	Eh
Virial Ratio	2.00242218
Dispersion correction	-0.014561631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33027	-0.23713	0.09315
y	6.64384	-6.84376	-0.19992
z	-6.67170	6.01132	-0.66038
μ [Debye]			1.76969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.54393416	Eh
Nuclear Repulsion	1450.75819524	Eh
Dispersion correction	-0.014561631	Eh

Report data

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