Disulfoton_CONF400_gas

Title:	Disulfoton_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384765
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_CONF400_gas
S	-0.492462	0.167685	-1.585398
S	-3.491879	-0.636973	1.593751
S	1.027155	1.349591	1.219303
P	1.176041	0.234980	-0.343652
O	1.497806	-1.308296	-0.075823
O	2.317627	0.609025	-1.406860
C	-1.841526	0.388375	-0.374058
C	-2.042425	-0.818573	0.521988
C	2.345431	-1.721381	1.005456
C	2.593295	1.977237	-1.734993
C	-4.841168	-0.968357	0.424130
C	3.792553	-1.322243	0.817593
C	3.837660	2.452597	-1.022002
C	-4.952080	-2.421661	0.001296
H	-2.719650	0.577890	-0.992906
H	-1.644322	1.284256	0.213812
H	-1.193288	-0.924990	1.198004
H	-2.106298	-1.738361	-0.060420
H	1.955664	-1.319531	1.943900
H	2.243540	-2.805507	1.033038
H	2.721480	2.007659	-2.817236
H	1.740822	2.614662	-1.485283
H	-5.744700	-0.654418	0.949090
H	-4.749763	-0.310892	-0.442799
H	3.927314	-0.244083	0.896336
H	4.396014	-1.785872	1.598579
H	4.176419	-1.651216	-0.147155
H	3.690186	2.454671	0.057258
H	4.694391	1.822224	-1.258943
H	4.073869	3.471154	-1.331609
H	-4.062751	-2.759043	-0.531032
H	-5.088479	-3.069622	0.865664
H	-5.802503	-2.561961	-0.667952

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	2.080953
S1	C7	1.826478
S2	C11	1.816152
S2	C8	1.811787
S3	P4	1.925449
P4	O6	1.604226
P4	O5	1.599052
O5	C9	1.434668
O6	C10	1.433760
C7	H16	1.089534
C7	H15	1.090867
C7	C8	1.516569
C8	H17	1.090576
C8	H18	1.090545
C9	H20	1.089253
C9	H19	1.092739
C9	C12	1.512867
C10	H21	1.090232
C10	H22	1.093332
C10	C13	1.510883
C11	H23	1.091105
C11	C14	1.517624
C11	H24	1.091870
C12	H25	1.089399
C12	H27	1.089181
C12	H26	1.090439
C13	H30	1.090463
C13	H29	1.089724
C13	H28	1.089291
C14	H31	1.090003
C14	H33	1.091236
C14	H32	1.088848

Total SCF energy

	Value	Units
Total Energy	-2002.86537495	Eh
Nuclear Repulsion	1519.21081775	Eh
Electronic Energy	-3522.07619270	Eh
One Electron Energy	-5781.42128630	Eh
Two Electron Energy	2259.34509359	Eh
Potential Energy	-4000.76226024	Eh
Kinetic Energy	1997.89688529	Eh
Virial Ratio	2.00248686
Dispersion correction	-0.015059071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19119	0.02818	0.21937
y	-4.84360	4.54665	-0.29695
z	-0.64948	-0.05603	-0.70551
μ [Debye]			2.02397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86537495	Eh
Final Single Point Energy	-2002.88043402
Nuclear Repulsion	1519.21081775	Eh
Dispersion correction	-0.015059071	Eh

Report data

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