iprobenfos_CONF236_water

Title:	iprobenfos_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398081
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_CONF236_water
S	0.185998	0.724702	2.241647
P	1.180428	-0.452445	0.858121
O	0.937331	0.095278	-0.619742
O	0.313539	-1.784653	0.866195
O	2.607331	-0.537669	1.263455
C	1.866739	0.966482	-1.318627
C	0.334397	-2.787531	-0.191446
C	-1.588802	0.491696	1.827330
C	1.396524	0.996325	-2.754987
C	1.902145	2.343014	-0.690799
C	1.722583	-3.365435	-0.365649
C	-0.685115	-3.828518	0.207861
C	-1.957748	0.915698	0.440804
C	-1.884855	2.254616	0.063710
C	-2.370784	-0.027040	-0.494427
C	-2.213324	2.641654	-1.225612
C	-2.698473	0.358498	-1.788058
C	-2.619001	1.692915	-2.157606
H	2.858856	0.511997	-1.268444
H	0.013622	-2.304043	-1.116978
H	-2.095867	1.103466	2.575154
H	-1.857417	-0.545882	2.016248
H	0.401172	1.436676	-2.836726
H	2.082218	1.599553	-3.349507
H	1.371648	-0.003943	-3.187708
H	2.281066	2.322123	0.331184
H	0.914012	2.804232	-0.688199
H	2.569850	2.981467	-1.269803
H	1.685238	-4.167822	-1.102645
H	2.436766	-2.626896	-0.730528
H	2.098036	-3.784364	0.568694
H	-1.674512	-3.388580	0.337505
H	-0.401468	-4.330163	1.133912
H	-0.757452	-4.582594	-0.575305
H	-1.561956	2.999202	0.781443
H	-2.436866	-1.071333	-0.212681
H	-2.153098	3.685363	-1.505181
H	-3.015599	-0.386314	-2.506132
H	-2.872000	1.995256	-3.165165

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	2.070920
S1	C8	1.837353
P2	O3	1.594734
P2	O4	1.589446
P2	O5	1.485803
O3	C6	1.453009
O4	C7	1.457671
C6	C9	1.511662
C6	C10	1.513361
C6	H19	1.092415
C7	C11	1.513731
C7	C12	1.510796
C7	H20	1.092367
C8	H21	1.091155
C8	C13	1.496113
C8	H22	1.088307
C9	H23	1.091474
C9	H24	1.089731
C9	H25	1.090139
C10	H28	1.090274
C10	H26	1.090168
C10	H27	1.090475
C11	H30	1.090245
C11	H29	1.090130
C11	H31	1.090625
C12	H33	1.090722
C12	H32	1.090532
C12	H34	1.089593
C13	C14	1.392916
C13	C15	1.390687
C14	H35	1.083426
C14	C16	1.385656
C15	C17	1.389065
C15	H36	1.083649
C16	H37	1.082180
C16	C18	1.390429
C17	C18	1.386921
C17	H38	1.082102
C18	H39	1.081940

Solvation input


CPCM Dielectric	-0.03492755Eh
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	-1473.48003833	Eh
Nuclear Repulsion	1803.85093305	Eh
Electronic Energy	-3277.33097138	Eh
One Electron Energy	-5609.77577423	Eh
Two Electron Energy	2332.44480285	Eh
Potential Energy	-2942.10380228	Eh
Kinetic Energy	1468.62376396	Eh
Virial Ratio	2.00330668
Dispersion correction	-0.023340125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01137	-0.81376	-1.82513
y	-5.02366	4.93000	-0.09367
z	-15.94745	13.97455	-1.97291
μ [Debye]			6.83561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48003833	Eh
Final Single Point Energy	-1473.50337845
CPCM Dielectric	-0.03492755	Eh
Nuclear Repulsion	1803.85093305	Eh
Dispersion correction	-0.023340125	Eh

Report data

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