Disulfoton_CONF787_octanol

Title:	Disulfoton_CONF787_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384585
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_CONF787_octanol
S	0.124959	0.310860	1.805404
S	-3.772785	-1.089001	0.170005
S	3.185176	0.604061	0.716366
P	1.366400	0.357060	0.135040
O	1.040186	-0.942567	-0.740153
O	0.758427	1.416736	-0.893483
C	-1.565717	0.301791	1.095779
C	-2.087572	-1.096913	0.839107
C	1.450212	-2.248249	-0.284470
C	1.164065	2.797800	-0.919353
C	-3.528765	-0.349870	-1.474992
C	2.656680	-2.725373	-1.053591
C	0.681965	3.587728	0.273261
C	-2.546114	-1.086446	-2.362922
H	-1.570694	0.918943	0.198643
H	-2.182958	0.809499	1.837745
H	-2.151959	-1.655175	1.774598
H	-1.428223	-1.659544	0.179693
H	1.652978	-2.238712	0.789670
H	0.595446	-2.904203	-0.446937
H	2.250995	2.851367	-1.008297
H	0.733752	3.188528	-1.840153
H	-4.525275	-0.362760	-1.921042
H	-3.251408	0.700622	-1.374442
H	2.464440	-2.747526	-2.126568
H	3.526016	-2.095574	-0.866526
H	2.902065	-3.740264	-0.738169
H	-0.397664	3.508484	0.404534
H	1.170437	3.279340	1.197293
H	0.921047	4.639637	0.111296
H	-1.525509	-1.024224	-1.985105
H	-2.809588	-2.139537	-2.462878
H	-2.544180	-0.643243	-3.360632

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	1.833585
S1	P4	2.081688
S2	C8	1.813202
S2	C11	1.819856
S3	P4	1.925330
P4	O5	1.600440
P4	O6	1.596998
O5	C9	1.442419
O6	C10	1.439635
C7	H16	1.090535
C7	H15	1.088923
C7	C8	1.514789
C8	H18	1.089092
C8	H17	1.091305
C9	H20	1.089631
C9	H19	1.093152
C9	C12	1.508231
C10	H21	1.091878
C10	H22	1.088903
C10	C13	1.509548
C11	H23	1.091860
C11	H24	1.091133
C11	C14	1.515443
C12	H27	1.090738
C12	H26	1.089672
C12	H25	1.090287
C13	H30	1.090828
C13	H29	1.089745
C13	H28	1.090464
C14	H33	1.091722
C14	H32	1.090142
C14	H31	1.090070

Solvation input


CPCM Dielectric	-0.01833418Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88536260	Eh
Nuclear Repulsion	1553.22620759	Eh
Electronic Energy	-3556.11157018	Eh
One Electron Energy	-5849.12771273	Eh
Two Electron Energy	2293.01614254	Eh
Potential Energy	-4000.72290134	Eh
Kinetic Energy	1997.83753874	Eh
Virial Ratio	2.00252664
Dispersion correction	-0.016842000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25887	6.22823	-1.03064
y	-1.65670	1.85248	0.19578
z	-11.50495	10.56276	-0.94219
μ [Debye]			3.58408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8853626	Eh
Final Single Point Energy	-2002.9022046
CPCM Dielectric	-0.01833418	Eh
Nuclear Repulsion	1553.22620759	Eh
Dispersion correction	-0.016842000	Eh

Report data

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