iprobenfos_CONF29_water

Title:	iprobenfos_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398076
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_CONF29_water
S	-1.000978	-0.556770	-1.689083
P	0.400599	-0.872189	-0.193576
O	0.946939	0.593250	0.107748
O	1.612167	-1.532236	-0.991560
O	-0.096332	-1.627440	0.985741
C	1.541146	0.939311	1.394110
C	1.833660	-2.970732	-1.054281
C	-2.478528	-0.158294	-0.670183
C	2.839821	0.192245	1.614520
C	1.727808	2.438250	1.374407
C	1.018339	-3.574618	-2.176593
C	3.321150	-3.162340	-1.240409
C	-2.316410	1.056943	0.188472
C	-2.257934	0.932220	1.572640
C	-2.225063	2.325921	-0.380897
C	-2.111659	2.056176	2.377056
C	-2.083735	3.447959	0.420097
C	-2.023948	3.315762	1.803367
H	0.825157	0.674999	2.176364
H	1.529093	-3.407461	-0.100549
H	-2.740334	-1.035167	-0.080678
H	-3.263949	-0.016389	-1.413466
H	2.692199	-0.885202	1.699225
H	3.550332	0.385972	0.809864
H	3.290622	0.527086	2.548774
H	0.785949	2.954669	1.187597
H	2.449738	2.740088	0.614012
H	2.101247	2.769002	2.343170
H	1.270091	-3.121273	-3.136659
H	1.228673	-4.642210	-2.242639
H	-0.053113	-3.461960	-2.010761
H	3.886789	-2.705786	-0.427694
H	3.661850	-2.737096	-2.185670
H	3.551742	-4.227408	-1.249570
H	-2.334673	-0.047571	2.027443
H	-2.266132	2.435611	-1.458301
H	-2.068773	1.943834	3.452621
H	-2.019285	4.428356	-0.033708
H	-1.910850	4.191897	2.428441

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	2.073752
S1	C8	1.838503
P2	O5	1.485979
P2	O4	1.593844
P2	O3	1.592732
O3	C6	1.458618
O4	C7	1.456799
C6	H19	1.092896
C6	C9	1.514346
C6	C10	1.510645
C7	C12	1.511285
C7	H20	1.092290
C7	C11	1.512948
C8	C13	1.496787
C8	H22	1.090639
C8	H21	1.088561
C9	H25	1.090032
C9	H23	1.090807
C9	H24	1.090792
C10	H27	1.091096
C10	H28	1.089658
C10	H26	1.090268
C11	H29	1.091159
C11	H30	1.090117
C11	H31	1.090047
C12	H34	1.089783
C12	H32	1.090364
C12	H33	1.091067
C13	C15	1.393855
C13	C14	1.391006
C14	H35	1.082924
C14	C16	1.389877
C15	C17	1.385833
C15	H36	1.083752
C16	C18	1.386856
C16	H37	1.082266
C17	H38	1.082253
C17	C18	1.390858
C18	H39	1.082184

Solvation input


CPCM Dielectric	-0.02947505Eh
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	-1473.48003186	Eh
Nuclear Repulsion	1770.11749902	Eh
Electronic Energy	-3243.59753088	Eh
One Electron Energy	-5543.12676416	Eh
Two Electron Energy	2299.52923328	Eh
Potential Energy	-2942.10538547	Eh
Kinetic Energy	1468.62535361	Eh
Virial Ratio	2.00330559
Dispersion correction	-0.021496905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29971	-12.87460	0.42511
y	-1.81847	2.06321	0.24474
z	4.26499	-4.25930	0.00569
μ [Debye]			1.24690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48003186	Eh
Final Single Point Energy	-1473.50152877
CPCM Dielectric	-0.02947505	Eh
Nuclear Repulsion	1770.11749902	Eh
Dispersion correction	-0.021496905	Eh

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