iprobenfos_CONF310_water

Title:	iprobenfos_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398073
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_CONF310_water
S	0.157077	1.747656	-0.923822
P	1.123813	0.308077	0.225081
O	2.610449	0.588694	-0.262696
O	0.849277	-1.124838	-0.417380
O	0.836047	0.399977	1.679617
C	3.727572	-0.239088	0.180492
C	-0.147391	-2.057981	0.076774
C	-1.227249	2.236827	0.178800
C	4.683167	-0.338370	-0.985548
C	4.351691	0.392686	1.405068
C	-1.212576	-2.222033	-0.984266
C	0.565864	-3.350072	0.405651
C	-2.351497	1.249262	0.213810
C	-2.584508	0.479016	1.348600
C	-3.187051	1.092250	-0.891234
C	-3.628383	-0.437754	1.377715
C	-4.229494	0.179521	-0.863167
C	-4.451068	-0.591963	0.271987
H	3.360553	-1.238949	0.429536
H	-0.600322	-1.654461	0.985113
H	-1.555744	3.187088	-0.243629
H	-0.831872	2.443078	1.171225
H	5.534379	-0.958556	-0.705502
H	4.208785	-0.794765	-1.854547
H	5.063020	0.644070	-1.270386
H	5.200710	-0.207587	1.731989
H	3.645781	0.446338	2.233355
H	4.713727	1.398655	1.188918
H	-0.795408	-2.634897	-1.904328
H	-1.982343	-2.906499	-0.628230
H	-1.693398	-1.271997	-1.217878
H	1.320343	-3.204758	1.179358
H	1.049025	-3.769965	-0.478246
H	-0.153267	-4.081791	0.773891
H	-1.949952	0.597541	2.217761
H	-3.018439	1.688414	-1.780497
H	-3.798585	-1.028822	2.268209
H	-4.872055	0.069702	-1.727036
H	-5.264252	-1.305674	0.294121

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	2.080131
S1	C8	1.836143
P2	O3	1.589578
P2	O5	1.485574
P2	O4	1.594168
O3	C6	1.459316
O4	C7	1.451996
C6	C10	1.512696
C6	H19	1.093823
C6	C9	1.510850
C7	C12	1.512082
C7	C11	1.512395
C7	H20	1.092270
C8	H22	1.088012
C8	C13	1.496811
C8	H21	1.090574
C9	H23	1.089779
C9	H24	1.090181
C9	H25	1.091150
C10	H28	1.090763
C10	H26	1.089972
C10	H27	1.089609
C11	H29	1.091329
C11	H31	1.090107
C11	H30	1.089861
C12	H34	1.090029
C12	H32	1.090402
C12	H33	1.091343
C13	C14	1.391158
C13	C15	1.394247
C14	H35	1.082659
C14	C16	1.389601
C15	H36	1.083804
C15	C17	1.385839
C16	C18	1.386804
C16	H37	1.082271
C17	H38	1.082227
C17	C18	1.390272
C18	H39	1.082193

Solvation input


CPCM Dielectric	-0.02814147Eh
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	-1473.47968342	Eh
Nuclear Repulsion	1750.10410373	Eh
Electronic Energy	-3223.58378715	Eh
One Electron Energy	-5502.57592398	Eh
Two Electron Energy	2278.99213683	Eh
Potential Energy	-2942.10457302	Eh
Kinetic Energy	1468.62488960	Eh
Virial Ratio	2.00330567
Dispersion correction	-0.021124153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17886	-6.46919	-0.29034
y	-14.36007	13.26227	-1.09780
z	1.23796	-1.66012	-0.42216
μ [Debye]			3.07934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47968342	Eh
Final Single Point Energy	-1473.50080758
CPCM Dielectric	-0.02814147	Eh
Nuclear Repulsion	1750.10410373	Eh
Dispersion correction	-0.021124153	Eh

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