iprobenfos_CONF322_water

Title:	iprobenfos_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398071
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_CONF322_water
S	-0.964079	-0.103483	-1.818816
P	0.301144	-1.033570	-0.452479
O	1.361099	0.042391	0.060268
O	1.160841	-1.868488	-1.494871
O	-0.398849	-1.773882	0.629882
C	1.315765	0.647240	1.380899
C	2.311209	-2.663126	-1.072857
C	-2.465351	0.139358	-0.792859
C	2.385505	0.003730	2.234130
C	1.506084	2.135699	1.200302
C	1.872928	-4.103453	-0.931308
C	3.387156	-2.466301	-2.115239
C	-2.331902	1.206347	0.248884
C	-2.347373	0.877881	1.600356
C	-2.205716	2.545495	-0.118591
C	-2.233487	1.867510	2.569462
C	-2.095282	3.533577	0.846457
C	-2.105417	3.196633	2.195572
H	0.336617	0.464459	1.827774
H	2.673824	-2.294805	-0.108780
H	-2.758225	-0.815712	-0.361432
H	-3.223964	0.407868	-1.529544
H	3.376319	0.143599	1.798731
H	2.387379	0.454409	3.226795
H	2.205458	-1.065251	2.354685
H	0.731884	2.558776	0.559806
H	2.480773	2.364127	0.765779
H	1.444894	2.632903	2.168231
H	1.499998	-4.497987	-1.877567
H	2.719770	-4.715702	-0.621269
H	1.092600	-4.209356	-0.177617
H	4.268069	-3.048552	-1.845037
H	3.687578	-1.420870	-2.187057
H	3.052323	-2.801699	-3.098188
H	-2.452077	-0.157299	1.900443
H	-2.191208	2.816303	-1.167869
H	-2.244355	1.595506	3.616918
H	-2.000901	4.569279	0.546921
H	-2.018414	3.968444	2.949211

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	2.081521
S1	C8	1.834496
P2	O5	1.486458
P2	O3	1.595025
P2	O4	1.588316
O3	C6	1.453260
O4	C7	1.460442
C6	C10	1.511406
C6	C9	1.512102
C6	H19	1.091713
C7	H20	1.093890
C7	C11	1.512173
C7	C12	1.510947
C8	C13	1.497165
C8	H21	1.088147
C8	H22	1.091007
C9	H23	1.091260
C9	H24	1.090183
C9	H25	1.090720
C10	H27	1.091333
C10	H28	1.089882
C10	H26	1.090236
C11	H31	1.090035
C11	H30	1.090007
C11	H29	1.090935
C12	H33	1.090109
C12	H32	1.089969
C12	H34	1.091235
C13	C15	1.394374
C13	C14	1.390901
C14	H35	1.082872
C14	C16	1.389785
C15	C17	1.385575
C15	H36	1.083758
C16	C18	1.386638
C16	H37	1.082252
C17	C18	1.390592
C17	H38	1.082270
C18	H39	1.082235

Solvation input


CPCM Dielectric	-0.02868649Eh
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	-1473.47982299	Eh
Nuclear Repulsion	1755.97031185	Eh
Electronic Energy	-3229.45013484	Eh
One Electron Energy	-5514.34195607	Eh
Two Electron Energy	2284.89182124	Eh
Potential Energy	-2942.10270353	Eh
Kinetic Energy	1468.62288055	Eh
Virial Ratio	2.00330714
Dispersion correction	-0.021366535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48374	-13.66294	0.82080
y	-1.14881	1.96875	0.81994
z	7.95150	-7.42929	0.52221
μ [Debye]			3.23390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47982299	Eh
Final Single Point Energy	-1473.50118952
CPCM Dielectric	-0.02868649	Eh
Nuclear Repulsion	1755.97031185	Eh
Dispersion correction	-0.021366535	Eh

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