Ethoprophos_CONF909_water

Title:	Ethoprophos_CONF909_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383804
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_CONF909_water
S	1.407907	1.025395	1.005706
S	-1.763791	0.216181	1.276701
P	-0.064936	-0.145358	0.142379
O	0.323163	-1.630544	0.594654
O	-0.222108	0.075380	-1.322480
C	2.643540	1.073630	-0.347549
C	-2.545581	1.550497	0.292088
C	3.341151	-0.246333	-0.619094
C	-3.460572	1.014643	-0.793715
C	4.431747	-0.069932	-1.666240
C	-4.092293	2.151260	-1.583024
C	-0.432561	-2.757630	0.083871
C	0.194400	-3.325121	-1.164345
H	3.359532	1.825537	-0.011151
H	2.159005	1.467149	-1.240504
H	-1.765921	2.197584	-0.111582
H	-3.104173	2.142001	1.018309
H	3.769659	-0.633209	0.307631
H	2.620597	-0.988667	-0.969132
H	-2.898516	0.364570	-1.465543
H	-4.238519	0.398234	-0.338672
H	4.927311	-1.018148	-1.875492
H	5.194046	0.635395	-1.331091
H	4.022656	0.303188	-2.606870
H	-3.334611	2.755695	-2.084141
H	-4.671538	2.812573	-0.936704
H	-4.765502	1.764490	-2.348580
H	-1.471212	-2.468281	-0.095141
H	-0.433084	-3.489614	0.889700
H	1.225334	-3.632662	-0.991408
H	-0.368998	-4.206928	-1.470861
H	0.173640	-2.614051	-1.989202

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	2.070088
S1	C6	1.833143
S2	P3	2.074489
S2	C7	1.833319
P3	O4	1.600297
P3	O5	1.489711
O4	C12	1.449945
C6	C8	1.517465
C6	H15	1.089495
C6	H14	1.091408
C7	C9	1.517668
C7	H16	1.090661
C7	H17	1.090550
C8	C10	1.522180
C8	H19	1.092147
C8	H18	1.091839
C9	C11	1.521177
C9	H21	1.091891
C9	H20	1.090805
C10	H23	1.091289
C10	H24	1.091494
C10	H22	1.090176
C11	H26	1.091141
C11	H25	1.091120
C11	H27	1.090357
C12	H28	1.092961
C12	H29	1.088651
C12	C13	1.507703
C13	H30	1.089639
C13	H32	1.089239
C13	H31	1.090391

Solvation input


CPCM Dielectric	-0.02277585Eh
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	-1604.68246630	Eh
Nuclear Repulsion	1277.06248569	Eh
Electronic Energy	-2881.74495200	Eh
One Electron Energy	-4748.59346341	Eh
Two Electron Energy	1866.84851141	Eh
Potential Energy	-3205.00528472	Eh
Kinetic Energy	1600.32281842	Eh
Virial Ratio	2.00272423
Dispersion correction	-0.013340652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17321	-1.25671	-0.08350
y	-2.21577	1.95803	-0.25775
z	-15.26413	15.28896	0.02483
μ [Debye]			0.69155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6824663	Eh
Final Single Point Energy	-1604.69580696
CPCM Dielectric	-0.02277585	Eh
Nuclear Repulsion	1277.06248569	Eh
Dispersion correction	-0.013340652	Eh

Report data

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