Disulfoton_CONF1313_water

Title:	Disulfoton_CONF1313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384527
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_CONF1313_water
S	-0.293313	-0.028434	1.748722
S	-3.225920	-0.785231	-1.519814
S	2.952424	0.534128	1.832702
P	1.494879	-0.015175	0.699797
O	1.561336	-1.476736	0.060524
O	1.277897	0.873697	-0.622501
C	-1.484497	-0.839120	0.608641
C	-1.961189	0.049585	-0.521997
C	2.803364	-2.077200	-0.369451
C	1.142124	2.304038	-0.532333
C	-4.699264	-0.573186	-0.476545
C	3.359554	-1.443383	-1.620050
C	1.150808	2.868890	-1.928819
C	-5.279880	0.825704	-0.524166
H	-2.308821	-1.107753	1.270540
H	-1.051596	-1.766290	0.239291
H	-1.147033	0.279747	-1.207312
H	-2.348708	0.997290	-0.146418
H	3.523853	-2.033590	0.449316
H	2.553837	-3.122211	-0.541281
H	0.207849	2.545049	-0.019049
H	1.967119	2.710546	0.057014
H	-5.421945	-1.301396	-0.847598
H	-4.460884	-0.868984	0.546274
H	3.706840	-0.424490	-1.448392
H	4.216310	-2.028258	-1.955547
H	2.625870	-1.434158	-2.425859
H	0.324624	2.482485	-2.526170
H	1.045381	3.952581	-1.874951
H	2.087297	2.649455	-2.442557
H	-6.162167	0.889111	0.115474
H	-4.567652	1.572891	-0.172922
H	-5.578984	1.093742	-1.537101

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	1.837367
S1	P4	2.073174
S2	C8	1.814415
S2	C11	1.817723
S3	P4	1.926044
P4	O6	1.607995
P4	O5	1.596636
O5	C9	1.445015
O6	C10	1.439597
C7	C8	1.515049
C7	H15	1.090772
C7	H16	1.087873
C8	H17	1.088798
C8	H18	1.090585
C9	H20	1.088043
C9	H19	1.091506
C9	C12	1.508333
C10	H22	1.092335
C10	C13	1.506422
C10	H21	1.092894
C11	H24	1.091091
C11	H23	1.090980
C11	C14	1.515347
C12	H25	1.090054
C12	H27	1.089819
C12	H26	1.090260
C13	H28	1.090283
C13	H30	1.090454
C13	H29	1.090139
C14	H32	1.090380
C14	H33	1.089654
C14	H31	1.091600

Solvation input


CPCM Dielectric	-0.02192228Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87471120	Eh
Nuclear Repulsion	1515.61870947	Eh
Electronic Energy	-3518.49342067	Eh
One Electron Energy	-5774.22596074	Eh
Two Electron Energy	2255.73254007	Eh
Potential Energy	-4000.71805549	Eh
Kinetic Energy	1997.84334429	Eh
Virial Ratio	2.00251840
Dispersion correction	-0.015079852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.58344	10.24189	-1.34155
y	4.81835	-4.70536	0.11299
z	-14.25139	13.22263	-1.02876
μ [Debye]			4.30672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8747112	Eh
Final Single Point Energy	-2002.88979105
CPCM Dielectric	-0.02192228	Eh
Nuclear Repulsion	1515.61870947	Eh
Dispersion correction	-0.015079852	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License