Disulfoton_CONF333_gas

Title:	Disulfoton_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384778
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_CONF333_gas
S	0.517913	-1.042491	-1.072798
S	-3.838779	-1.081119	-0.276792
S	-0.162635	1.279404	1.335903
P	1.191461	0.351660	0.342085
O	2.241340	-0.387227	1.285697
O	2.164048	1.243782	-0.572331
C	-1.122330	-1.505947	-0.401112
C	-2.222831	-0.625119	-0.957853
C	3.013978	-1.545053	0.954186
C	1.632687	2.220961	-1.471842
C	-3.779108	-0.246705	1.338263
C	4.040222	-1.312755	-0.131773
C	2.758188	3.130397	-1.900919
C	-3.995825	1.251896	1.258148
H	-1.082104	-1.459887	0.685867
H	-1.273549	-2.546875	-0.685125
H	-2.295571	-0.744078	-2.039689
H	-2.012177	0.425515	-0.758325
H	3.503825	-1.819318	1.887817
H	2.343675	-2.362287	0.677453
H	1.186840	1.712970	-2.331759
H	0.843099	2.788402	-0.972015
H	-4.564749	-0.720665	1.928657
H	-2.833142	-0.474916	1.832160
H	4.680836	-0.462949	0.098873
H	4.670292	-2.198935	-0.216669
H	3.581130	-1.144284	-1.105152
H	2.379198	3.878434	-2.596889
H	3.189074	3.652199	-1.047351
H	3.550827	2.576269	-2.402827
H	-4.948664	1.487735	0.786427
H	-3.991877	1.688294	2.258489
H	-3.203706	1.741050	0.692253

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	C7	1.832035
S1	P4	2.097431
S2	C8	1.811924
S2	C11	1.818849
S3	P4	1.918843
P4	O6	1.605604
P4	O5	1.593300
O5	C9	1.430884
O6	C10	1.430505
C7	H15	1.088698
C7	H16	1.089524
C7	C8	1.515560
C8	H17	1.090785
C8	H18	1.089963
C9	H20	1.092593
C9	H19	1.089421
C9	C12	1.512100
C10	H22	1.093282
C10	C13	1.509282
C10	H21	1.093751
C11	H24	1.091268
C11	C14	1.516308
C11	H23	1.091071
C12	H26	1.090647
C12	H27	1.089318
C12	H25	1.088923
C13	H29	1.089274
C13	H28	1.089755
C13	H30	1.089608
C14	H32	1.091394
C14	H33	1.089478
C14	H31	1.089056

Total SCF energy

	Value	Units
Total Energy	-2002.86392531	Eh
Nuclear Repulsion	1537.77443881	Eh
Electronic Energy	-3540.63836412	Eh
One Electron Energy	-5818.43453811	Eh
Two Electron Energy	2277.79617399	Eh
Potential Energy	-4000.75704911	Eh
Kinetic Energy	1997.89312381	Eh
Virial Ratio	2.00248802
Dispersion correction	-0.015437104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38778	-1.42557	0.96222
y	4.13622	-4.43186	-0.29564
z	-3.54969	2.94560	-0.60409
μ [Debye]			2.98398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86392531	Eh
Final Single Point Energy	-2002.87936241
Nuclear Repulsion	1537.77443881	Eh
Dispersion correction	-0.015437104	Eh

Report data

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