Disulfoton_CONF209_gas

Title:	Disulfoton_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384794
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF209_gas
S	0.164129	-1.837584	-1.072217
S	-2.641547	0.312502	-0.776876
S	0.287370	0.204612	1.677203
P	0.886542	-0.119928	-0.128530
O	2.463158	-0.375997	-0.303417
O	0.687279	1.041503	-1.198386
C	-1.424671	-2.155988	-0.253235
C	-2.608066	-1.486795	-0.930205
C	3.146494	-1.302957	0.547342
C	0.498125	2.408032	-0.821115
C	-3.244024	0.474617	0.926965
C	3.923220	-0.574731	1.619273
C	1.781210	3.059207	-0.356000
C	-3.249006	1.938906	1.324183
H	-1.335792	-1.877126	0.797926
H	-1.539370	-3.241488	-0.292404
H	-3.537640	-1.895566	-0.524277
H	-2.605044	-1.708128	-1.998049
H	2.442983	-2.010467	0.995749
H	3.811495	-1.873941	-0.101609
H	0.112991	2.892528	-1.717454
H	-0.273316	2.469693	-0.050654
H	-4.248952	0.052198	0.990907
H	-2.587592	-0.081957	1.596966
H	4.494741	-1.291301	2.210333
H	4.625213	0.135866	1.183047
H	3.253791	-0.038044	2.290134
H	2.569123	2.962047	-1.101988
H	1.608235	4.122025	-0.182823
H	2.132695	2.624398	0.579534
H	-3.860705	2.538406	0.650108
H	-3.650765	2.052945	2.330953
H	-2.236405	2.340925	1.325210

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	2.088724
S1	C7	1.815599
S2	C11	1.814479
S2	C8	1.806129
S3	P4	1.930027
P4	O5	1.606821
P4	O6	1.591609
O5	C9	1.431780
O6	C10	1.430215
C7	H15	1.091148
C7	H16	1.092246
C7	C8	1.518727
C8	H18	1.090545
C8	H17	1.093608
C9	H19	1.093877
C9	H20	1.090590
C9	C12	1.510845
C10	C13	1.512173
C10	H22	1.092032
C10	H21	1.089260
C11	C14	1.517218
C11	H24	1.090678
C11	H23	1.091974
C12	H26	1.089970
C12	H25	1.090624
C12	H27	1.089138
C13	H29	1.090639
C13	H30	1.089874
C13	H28	1.089378
C14	H33	1.089487
C14	H32	1.089955
C14	H31	1.089933

Total SCF energy

	Value	Units
Total Energy	-2002.86384304	Eh
Nuclear Repulsion	1603.03135226	Eh
Electronic Energy	-3605.89519530	Eh
One Electron Energy	-5949.60023952	Eh
Two Electron Energy	2343.70504422	Eh
Potential Energy	-4000.77975604	Eh
Kinetic Energy	1997.91591300	Eh
Virial Ratio	2.00247655
Dispersion correction	-0.016562433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00570	0.87403	-0.13167
y	7.74999	-8.07909	-0.32910
z	8.50897	-8.26531	0.24366
μ [Debye]			1.09331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86384304	Eh
Final Single Point Energy	-2002.88040547
Nuclear Repulsion	1603.03135226	Eh
Dispersion correction	-0.016562433	Eh

Report data

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