Disulfoton_CONF3_octanol

Title:	Disulfoton_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384653
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_CONF3_octanol
S	0.520708	-0.554758	-1.644281
S	-3.274314	-1.836765	0.300093
S	-0.190254	2.024029	0.474163
P	1.102787	0.712455	-0.082386
O	1.547079	-0.215089	1.138187
O	2.508030	1.246426	-0.634924
C	-1.254259	-0.787029	-1.261025
C	-1.504386	-1.689516	-0.068828
C	2.528991	-1.267540	1.022174
C	2.672396	2.531182	-1.265957
C	-3.573232	-0.265902	1.168128
C	1.933360	-2.572659	1.483541
C	2.103440	2.580579	-2.661967
C	-3.005855	-0.214509	2.572613
H	-1.674817	-1.220582	-2.168787
H	-1.693921	0.201526	-1.129570
H	-0.982359	-1.341138	0.822196
H	-1.145944	-2.698942	-0.274214
H	2.896138	-1.358283	-0.002946
H	3.374060	-0.975682	1.646934
H	2.226408	3.301384	-0.633642
H	3.749158	2.693781	-1.280274
H	-3.192952	0.558688	0.563006
H	-4.659069	-0.157503	1.191100
H	2.711143	-3.337447	1.491523
H	1.529871	-2.497315	2.494190
H	1.140646	-2.910568	0.815717
H	2.524775	1.802461	-3.298667
H	1.017455	2.486627	-2.666608
H	2.351814	3.545649	-3.105662
H	-3.438790	-0.989443	3.205051
H	-1.922466	-0.335652	2.582368
H	-3.224811	0.753300	3.028619

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	1.830667
S1	P4	2.093839
S2	C8	1.813954
S2	C11	1.819463
S3	P4	1.924040
P4	O6	1.601603
P4	O5	1.596099
O5	C9	1.444044
O6	C10	1.440770
C7	C8	1.516041
C7	H15	1.090353
C7	H16	1.089873
C8	H17	1.089864
C8	H18	1.090690
C9	C12	1.506974
C9	H19	1.092658
C9	H20	1.090710
C10	H22	1.089064
C10	H21	1.091759
C10	C13	1.508309
C11	H24	1.091476
C11	C14	1.515631
C11	H23	1.091208
C12	H25	1.090830
C12	H26	1.090821
C12	H27	1.090214
C13	H29	1.090051
C13	H30	1.090832
C13	H28	1.090127
C14	H32	1.090185
C14	H33	1.092034
C14	H31	1.089924

Solvation input


CPCM Dielectric	-0.01642230Eh
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	-2002.88452381	Eh
Nuclear Repulsion	1557.63968888	Eh
Electronic Energy	-3560.52421269	Eh
One Electron Energy	-5858.50451520	Eh
Two Electron Energy	2297.98030251	Eh
Potential Energy	-4000.71835359	Eh
Kinetic Energy	1997.83382978	Eh
Virial Ratio	2.00252809
Dispersion correction	-0.016795012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33703	1.02699	1.36402
y	-3.18524	2.81885	-0.36639
z	3.62727	-4.19597	-0.56870
μ [Debye]			3.87006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88452381	Eh
Final Single Point Energy	-2002.90131882
CPCM Dielectric	-0.0164223	Eh
Nuclear Repulsion	1557.63968888	Eh
Dispersion correction	-0.016795012	Eh

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