iprobenfos_CONF265_water

Title:	iprobenfos_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398078
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_CONF265_water
S	-0.663790	0.098292	-1.762366
P	0.397383	-1.082106	-0.413978
O	1.535117	-0.191602	0.262960
O	1.246856	-1.937693	-1.447792
O	-0.462485	-1.825529	0.542813
C	1.317479	0.624442	1.446944
C	2.100838	-3.041390	-1.013295
C	-2.305605	0.227849	-0.943826
C	2.492247	0.385407	2.367864
C	1.183051	2.072543	1.030519
C	1.916801	-4.145967	-2.028227
C	3.533037	-2.566775	-0.913324
C	-2.361573	1.268037	0.129989
C	-2.368520	0.906052	1.473383
C	-2.402165	2.620981	-0.203579
C	-2.404106	1.877353	2.466033
C	-2.438563	3.591099	0.785444
C	-2.435916	3.221452	2.125304
H	0.400136	0.296978	1.942488
H	1.757084	-3.389024	-0.035623
H	-2.596103	-0.755447	-0.580566
H	-2.973054	0.481127	-1.768401
H	3.430601	0.684457	1.897910
H	2.369234	0.974728	3.276507
H	2.565534	-0.662906	2.657224
H	0.344073	2.223709	0.351914
H	2.091434	2.427772	0.541154
H	1.013120	2.691485	1.911703
H	2.246611	-3.831307	-3.019459
H	2.509835	-5.012205	-1.736500
H	0.875346	-4.460518	-2.091614
H	3.884466	-2.170232	-1.866612
H	4.171773	-3.407838	-0.643939
H	3.658657	-1.801528	-0.148635
H	-2.347622	-0.140486	1.749284
H	-2.401671	2.917553	-1.245885
H	-2.409358	1.580004	3.506610
H	-2.471393	4.637576	0.511763
H	-2.464445	3.978276	2.898344

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	2.082685
S1	C8	1.839116
P2	O5	1.485766
P2	O3	1.595519
P2	O4	1.588208
O3	C6	1.454343
O4	C7	1.461581
C6	C10	1.512771
C6	C9	1.511725
C6	H19	1.092847
C7	C12	1.512100
C7	H20	1.093096
C7	C11	1.511306
C8	C13	1.496062
C8	H22	1.090670
C8	H21	1.087758
C9	H23	1.091236
C9	H25	1.089982
C9	H24	1.089983
C10	H27	1.091249
C10	H28	1.090161
C10	H26	1.089605
C11	H31	1.089765
C11	H30	1.089570
C11	H29	1.091021
C12	H34	1.089097
C12	H33	1.089926
C12	H32	1.090645
C13	C15	1.394049
C13	C14	1.391326
C14	H35	1.082497
C14	C16	1.389261
C15	C17	1.385864
C15	H36	1.083678
C16	H37	1.082241
C16	C18	1.386979
C17	C18	1.389918
C17	H38	1.082171
C18	H39	1.082214

Solvation input


CPCM Dielectric	-0.02785460Eh
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	-1473.47881316	Eh
Nuclear Repulsion	1747.58624705	Eh
Electronic Energy	-3221.06506022	Eh
One Electron Energy	-5497.53313661	Eh
Two Electron Energy	2276.46807640	Eh
Potential Energy	-2942.10410278	Eh
Kinetic Energy	1468.62528962	Eh
Virial Ratio	2.00330481
Dispersion correction	-0.021192581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04528	-12.44313	0.60214
y	-0.89086	1.60956	0.71870
z	7.40878	-6.92861	0.48017
μ [Debye]			2.67755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47881316	Eh
Final Single Point Energy	-1473.50000574
CPCM Dielectric	-0.0278546	Eh
Nuclear Repulsion	1747.58624705	Eh
Dispersion correction	-0.021192581	Eh

Report data

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