Ethoprophos_CONF245_water

Title:	Ethoprophos_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383857
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_CONF245_water
S	1.857650	-0.918837	0.450759
S	-0.528820	1.320404	0.890617
P	-0.064325	-0.417220	-0.156366
O	-0.918865	-1.549314	0.585730
O	-0.251131	-0.312438	-1.630283
C	2.864630	0.044641	-0.742724
C	-1.595927	2.241051	-0.286011
C	2.814877	1.553394	-0.589163
C	-3.083512	1.985512	-0.139663
C	3.236477	2.053036	0.780059
C	-3.527566	0.577807	-0.494505
C	-1.402831	-2.716976	-0.120078
C	-0.306776	-3.681542	-0.499824
H	2.579664	-0.264423	-1.747200
H	3.876508	-0.324623	-0.566538
H	-1.245943	2.039863	-1.297904
H	-1.366386	3.285042	-0.071327
H	3.484387	1.959827	-1.352170
H	1.818351	1.924249	-0.836253
H	-3.399869	2.234303	0.875493
H	-3.582607	2.701365	-0.799132
H	3.245954	3.142719	0.807854
H	4.239074	1.705870	1.035919
H	2.555695	1.711069	1.559892
H	-3.184073	0.287626	-1.488528
H	-4.615304	0.506875	-0.487767
H	-3.155670	-0.155085	0.221324
H	-1.968763	-2.399742	-0.997203
H	-2.101033	-3.181472	0.573531
H	0.278814	-3.988365	0.366322
H	-0.765188	-4.574385	-0.926185
H	0.367576	-3.268532	-1.249628

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	C6	1.834857
S1	P3	2.077067
S2	C7	1.835963
S2	P3	2.081169
P3	O5	1.489398
P3	O4	1.600807
O4	C12	1.447696
C6	C8	1.517363
C6	H15	1.091464
C6	H14	1.088898
C7	C9	1.516452
C7	H16	1.089446
C7	H17	1.090273
C8	C10	1.517286
C8	H18	1.093440
C8	H19	1.091628
C9	C11	1.518134
C9	H20	1.092026
C9	H21	1.093819
C10	H22	1.090079
C10	H24	1.090204
C10	H23	1.091416
C11	H26	1.090069
C11	H25	1.090997
C11	H27	1.089885
C12	C13	1.508619
C12	H29	1.088272
C12	H28	1.090993
C13	H30	1.089617
C13	H32	1.089740
C13	H31	1.090456

Solvation input


CPCM Dielectric	-0.02191063Eh
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	-1604.67813518	Eh
Nuclear Repulsion	1314.63320189	Eh
Electronic Energy	-2919.31133707	Eh
One Electron Energy	-4823.84253932	Eh
Two Electron Energy	1904.53120225	Eh
Potential Energy	-3205.01039145	Eh
Kinetic Energy	1600.33225627	Eh
Virial Ratio	2.00271561
Dispersion correction	-0.015266418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23744	3.15883	-0.07861
y	3.59197	-3.35243	0.23954
z	-5.19466	5.12498	-0.06968
μ [Debye]			0.66482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67813518	Eh
Final Single Point Energy	-1604.6934016
CPCM Dielectric	-0.02191063	Eh
Nuclear Repulsion	1314.63320189	Eh
Dispersion correction	-0.015266418	Eh

Report data

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