Disulfoton_CONF725_gas

Title:	Disulfoton_CONF725_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384734
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_CONF725_gas
S	-0.033022	-1.371335	-0.860619
S	-3.743386	0.523018	0.680914
S	1.179574	0.595134	1.644079
P	1.332695	0.050538	-0.195489
O	2.710550	-0.641960	-0.638702
O	1.207851	1.213584	-1.285274
C	-1.491104	-1.000925	0.173475
C	-2.188262	0.288479	-0.217435
C	3.261343	-1.715367	0.137398
C	1.705116	2.534962	-1.031134
C	-4.833469	-0.599490	-0.241318
C	4.396643	-1.224801	1.004677
C	3.215828	2.601868	-0.997485
C	-6.236308	-0.524804	0.337277
H	-1.186480	-0.980776	1.219356
H	-2.140091	-1.865457	0.028043
H	-2.371023	0.330018	-1.292695
H	-1.560168	1.142411	0.039465
H	2.486282	-2.188708	0.747460
H	3.606221	-2.458030	-0.582982
H	1.307639	3.138895	-1.845948
H	1.282044	2.907345	-0.094918
H	-4.837978	-0.307752	-1.293433
H	-4.459643	-1.623273	-0.181611
H	5.172295	-0.747586	0.406004
H	4.039880	-0.514291	1.748657
H	4.847844	-2.067612	1.528852
H	3.622781	2.079109	-0.132612
H	3.654320	2.175512	-1.898807
H	3.527886	3.644340	-0.928665
H	-6.907359	-1.184692	-0.212513
H	-6.250658	-0.830061	1.383168
H	-6.636210	0.486950	0.275387

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	1.825529
S1	P4	2.080698
S2	C8	1.811201
S2	C11	1.816265
S3	P4	1.924589
P4	O6	1.598716
P4	O5	1.604517
O5	C9	1.434541
O6	C10	1.434538
C7	H16	1.090757
C7	H15	1.089527
C7	C8	1.517037
C8	H18	1.090733
C8	H17	1.091472
C9	H19	1.094051
C9	H20	1.090613
C9	C12	1.510541
C10	C13	1.512567
C10	H21	1.089332
C10	H22	1.092776
C11	C14	1.519311
C11	H24	1.091532
C11	H23	1.091823
C12	H27	1.090262
C12	H26	1.088857
C12	H25	1.089853
C13	H30	1.090351
C13	H28	1.089446
C13	H29	1.089236
C14	H33	1.089678
C14	H32	1.089622
C14	H31	1.089968

Total SCF energy

	Value	Units
Total Energy	-2002.86573761	Eh
Nuclear Repulsion	1507.45564809	Eh
Electronic Energy	-3510.32138570	Eh
One Electron Energy	-5757.92763790	Eh
Two Electron Energy	2247.60625221	Eh
Potential Energy	-4000.76034482	Eh
Kinetic Energy	1997.89460721	Eh
Virial Ratio	2.00248818
Dispersion correction	-0.014389055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18396	3.38033	0.19638
y	0.54091	-0.93101	-0.39010
z	-0.85466	0.16438	-0.69028
μ [Debye]			2.07624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86573761	Eh
Final Single Point Energy	-2002.88012666
Nuclear Repulsion	1507.45564809	Eh
Dispersion correction	-0.014389055	Eh

Report data

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