Ethoprophos_CONF831_water

Title:	Ethoprophos_CONF831_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383811
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF831_water
S	1.640198	-0.451121	1.172651
S	-1.017862	1.397421	0.837880
P	-0.018627	-0.182738	-0.043646
O	-0.897651	-1.465603	0.337275
O	0.256496	0.005417	-1.495456
C	2.697337	0.928840	0.588640
C	-2.085487	1.951215	-0.547622
C	3.560478	0.571133	-0.606284
C	-3.164357	0.969047	-0.965127
C	4.434311	1.748474	-1.013639
C	-4.083396	0.533152	0.162513
C	-0.581310	-2.758219	-0.238910
C	-1.400826	-3.019940	-1.476727
H	3.313576	1.184048	1.451826
H	2.062995	1.794345	0.387745
H	-1.443675	2.224292	-1.383549
H	-2.529734	2.872203	-0.165734
H	4.185824	-0.288649	-0.357997
H	2.929010	0.271414	-1.443145
H	-3.747590	1.467689	-1.743935
H	-2.713158	0.096953	-1.443740
H	3.830911	2.611234	-1.300294
H	5.064254	1.489417	-1.864638
H	5.090572	2.058565	-0.198916
H	-4.903584	-0.073371	-0.221582
H	-4.518314	1.393069	0.674833
H	-3.555251	-0.064183	0.905790
H	-0.806595	-3.482433	0.542014
H	0.487857	-2.831435	-0.453349
H	-1.156810	-2.325095	-2.279308
H	-1.190695	-4.028763	-1.833217
H	-2.468809	-2.956196	-1.268668

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	P3	2.074393
S1	C6	1.833822
S2	C7	1.834701
S2	P3	2.066993
P3	O5	1.489580
P3	O4	1.601102
O4	C12	1.450144
C6	C8	1.516842
C6	H14	1.090858
C6	H15	1.091718
C7	H17	1.091519
C7	C9	1.517539
C7	H16	1.088700
C8	C10	1.521727
C8	H18	1.091755
C8	H19	1.090376
C9	C11	1.518621
C9	H20	1.093319
C9	H21	1.092336
C10	H24	1.091150
C10	H23	1.090017
C10	H22	1.091154
C11	H26	1.091367
C11	H27	1.090049
C11	H25	1.090003
C12	H28	1.088615
C12	H29	1.092915
C12	C13	1.507413
C13	H32	1.089926
C13	H31	1.090396
C13	H30	1.089261

Solvation input


CPCM Dielectric	-0.02304185Eh
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	-1604.68224688	Eh
Nuclear Repulsion	1290.72372690	Eh
Electronic Energy	-2895.40597377	Eh
One Electron Energy	-4775.95621212	Eh
Two Electron Energy	1880.55023835	Eh
Potential Energy	-3205.01040926	Eh
Kinetic Energy	1600.32816238	Eh
Virial Ratio	2.00272074
Dispersion correction	-0.013933293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92045	1.79142	-0.12904
y	0.47493	-0.47222	0.00272
z	-10.12382	10.28361	0.15980
μ [Debye]			0.52211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68224688	Eh
Final Single Point Energy	-1604.69618017
CPCM Dielectric	-0.02304185	Eh
Nuclear Repulsion	1290.7237269	Eh
Dispersion correction	-0.013933293	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License