Phorate_CONF11_gas

Title:	Phorate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311477
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF11_gas
S	0.243892	0.465988	-1.616175
S	2.178004	-1.767476	-0.739277
S	0.213365	1.355576	1.671214
P	-0.707315	0.457906	0.248380
O	-2.133845	1.043578	-0.197195
O	-1.016123	-1.061872	0.610140
C	-2.509982	2.407228	0.043289
C	-1.560241	-2.038905	-0.287404
C	1.931411	-0.020069	-1.121181
C	2.395780	-1.747025	1.067258
C	-1.830831	3.373695	-0.899492
C	-3.059431	-2.156026	-0.134739
C	3.694128	-1.112315	1.524542
H	-2.292454	2.664691	1.081916
H	-3.591105	2.424809	-0.090984
H	-1.065919	-2.974073	-0.025883
H	-1.279299	-1.806143	-1.316964
H	2.547685	0.235057	-1.982215
H	2.245664	0.609775	-0.288674
H	1.535773	-1.272570	1.537625
H	2.366763	-2.803524	1.340866
H	-2.224165	4.376574	-0.730951
H	-0.754794	3.406692	-0.730939
H	-2.009986	3.111621	-1.941689
H	-3.421263	-2.978513	-0.753002
H	-3.336285	-2.367697	0.897580
H	-3.571518	-1.248796	-0.450138
H	3.728299	-0.049029	1.286576
H	3.793039	-1.198334	2.607712
H	4.555721	-1.591436	1.061928

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	2.093185
S1	C9	1.824552
S2	C10	1.819729
S2	C9	1.805572
S3	P4	1.917790
P4	O5	1.605159
P4	O6	1.592469
O5	C7	1.434870
O6	C8	1.433961
C7	C11	1.511337
C7	H14	1.091949
C7	H15	1.089571
C8	C12	1.511488
C8	H17	1.092291
C8	H16	1.089627
C9	H19	1.090196
C9	H18	1.089157
C10	C13	1.515808
C10	H21	1.091739
C10	H20	1.089020
C11	H22	1.090360
C11	H23	1.089658
C11	H24	1.089474
C12	H25	1.090714
C12	H26	1.089557
C12	H27	1.088474
C13	H29	1.091073
C13	H28	1.090125
C13	H30	1.088995

Total SCF energy

	Value	Units
Total Energy	-1963.54376752	Eh
Nuclear Repulsion	1450.10409226	Eh
Electronic Energy	-3413.64785978	Eh
One Electron Energy	-5591.41211335	Eh
Two Electron Energy	2177.76425357	Eh
Potential Energy	-3922.33264058	Eh
Kinetic Energy	1958.78887305	Eh
Virial Ratio	2.00242747
Dispersion correction	-0.014831989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98411	1.48283	-0.50128
y	-1.70187	1.63127	-0.07060
z	1.43346	-1.87169	-0.43823
μ [Debye]			1.70189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.54376752	Eh
Nuclear Repulsion	1450.10409226	Eh
Dispersion correction	-0.014831989	Eh

Report data

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