iprobenfos_CONF164_water

Title:	iprobenfos_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF164_water
S	0.263723	0.581118	2.246336
P	1.239264	-0.497866	0.774751
O	0.930744	0.132076	-0.660040
O	0.401561	-1.847852	0.722895
O	2.684743	-0.592028	1.105159
C	1.801965	1.102510	-1.305651
C	0.799269	-2.921821	-0.185675
C	-1.516940	0.350608	1.848212
C	1.243882	1.295094	-2.697270
C	1.867338	2.400303	-0.528563
C	1.398902	-4.034028	0.643746
C	-0.428731	-3.336749	-0.961397
C	-1.937176	0.902322	0.522537
C	-1.891183	2.272444	0.274282
C	-2.389998	0.049798	-0.478373
C	-2.288440	2.778809	-0.953266
C	-2.787687	0.555192	-1.710154
C	-2.735816	1.920083	-1.951481
H	2.800231	0.663367	-1.370478
H	1.552249	-2.546721	-0.884845
H	-2.014655	0.873689	2.666226
H	-1.761997	-0.705474	1.942027
H	0.244174	1.732358	-2.666046
H	1.889813	1.971553	-3.256534
H	1.195438	0.353188	-3.243896
H	2.313360	2.273591	0.458059
H	0.878654	2.844905	-0.409510
H	2.491324	3.108035	-1.074730
H	1.716286	-4.848634	-0.007252
H	2.274318	-3.686985	1.193352
H	0.674999	-4.432948	1.355865
H	-0.817653	-2.513223	-1.560998
H	-1.218456	-3.690513	-0.296611
H	-0.172152	-4.150705	-1.639772
H	-1.539019	2.947391	1.045528
H	-2.436448	-1.016915	-0.295447
H	-2.250643	3.845559	-1.131937
H	-3.137010	-0.120253	-2.480250
H	-3.044498	2.315941	-2.910321

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	P2	2.069166
S1	C8	1.839130
P2	O3	1.597071
P2	O4	1.589622
P2	O5	1.485747
O3	C6	1.455191
O4	C7	1.461876
C6	C10	1.514069
C6	C9	1.511671
C6	H19	1.092513
C7	H20	1.093854
C7	C11	1.511457
C7	C12	1.510594
C8	H22	1.088193
C8	C13	1.496129
C8	H21	1.091092
C9	H24	1.089771
C9	H25	1.090107
C9	H23	1.091600
C10	H26	1.090144
C10	H27	1.090569
C10	H28	1.090203
C11	H29	1.090006
C11	H30	1.090348
C11	H31	1.091002
C12	H34	1.090206
C12	H32	1.090402
C12	H33	1.091217
C13	C14	1.393191
C13	C15	1.390563
C14	C16	1.386035
C14	H35	1.083694
C15	C17	1.389555
C15	H36	1.083280
C16	H37	1.082270
C16	C18	1.390679
C17	C18	1.387032
C17	H38	1.082266
C18	H39	1.082295

Solvation input


CPCM Dielectric	-0.03331576Eh
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	-1473.48031794	Eh
Nuclear Repulsion	1795.74358714	Eh
Electronic Energy	-3269.22390508	Eh
One Electron Energy	-5593.69810854	Eh
Two Electron Energy	2324.47420345	Eh
Potential Energy	-2942.09831024	Eh
Kinetic Energy	1468.61799231	Eh
Virial Ratio	2.00331082
Dispersion correction	-0.022955168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67366	0.00162	-1.67204
y	-4.19229	4.17297	-0.01932
z	-15.06881	13.39186	-1.67695
μ [Debye]			6.01942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48031794	Eh
Final Single Point Energy	-1473.50327311
CPCM Dielectric	-0.03331576	Eh
Nuclear Repulsion	1795.74358714	Eh
Dispersion correction	-0.022955168	Eh

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