iprobenfos_CONF29_gas

Title:	iprobenfos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398133
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_gas
S	-0.937317	-0.522896	-1.686247
P	0.473247	-0.869606	-0.193156
O	1.067349	0.580847	0.085529
O	1.663777	-1.565006	-1.003940
O	-0.042005	-1.606789	0.979514
C	1.556001	0.955071	1.391775
C	1.788461	-2.998889	-1.103877
C	-2.386316	-0.196590	-0.611544
C	2.863129	0.248034	1.698917
C	1.690721	2.462219	1.374690
C	0.994080	-3.517233	-2.287834
C	3.269537	-3.292862	-1.226350
C	-2.264877	1.044294	0.219152
C	-2.159490	0.954069	1.601979
C	-2.266909	2.302604	-0.376314
C	-2.074748	2.102234	2.378306
C	-2.183967	3.448213	0.396148
C	-2.090320	3.351340	1.778852
H	0.805488	0.670718	2.134445
H	1.404926	-3.448696	-0.183692
H	-2.556880	-1.074652	0.008577
H	-3.219535	-0.119031	-1.311724
H	2.730743	-0.831669	1.770573
H	3.611656	0.456958	0.934018
H	3.253351	0.591094	2.657574
H	0.738303	2.934411	1.137255
H	2.432663	2.784251	0.642877
H	2.007554	2.816025	2.355960
H	1.328831	-3.054764	-3.217130
H	1.128406	-4.595427	-2.379668
H	-0.072075	-3.323286	-2.176904
H	3.821810	-2.902762	-0.372063
H	3.684015	-2.851962	-2.133517
H	3.433246	-4.369603	-1.270170
H	-2.134836	-0.020121	2.073237
H	-2.326028	2.383426	-1.455113
H	-1.997960	2.016975	3.454462
H	-2.192322	4.419896	-0.079966
H	-2.028342	4.246657	2.383370

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	2.083079
S1	C8	1.833319
P2	O5	1.477863
P2	O4	1.599473
P2	O3	1.591991
O3	C6	1.443989
O4	C7	1.442759
C6	H19	1.093474
C6	C9	1.517505
C6	C10	1.513254
C7	C12	1.514928
C7	H20	1.093694
C7	C11	1.517062
C8	C13	1.498198
C8	H22	1.091110
C8	H21	1.088409
C9	H25	1.090407
C9	H23	1.090146
C9	H24	1.090418
C10	H27	1.090749
C10	H28	1.090162
C10	H26	1.089239
C11	H29	1.090654
C11	H30	1.090403
C11	H31	1.089315
C12	H34	1.089996
C12	H32	1.089491
C12	H33	1.090475
C13	C15	1.392095
C13	C14	1.389769
C14	H35	1.082469
C14	C16	1.388578
C15	H36	1.083436
C15	C17	1.384195
C16	C18	1.385588
C16	H37	1.082256
C17	H38	1.082092
C17	C18	1.389253
C18	H39	1.082070

Total SCF energy

	Value	Units
Total Energy	-1473.46833296	Eh
Nuclear Repulsion	1769.37984898	Eh
Electronic Energy	-3242.84818193	Eh
One Electron Energy	-5540.21168233	Eh
Two Electron Energy	2297.36350040	Eh
Potential Energy	-2942.13399585	Eh
Kinetic Energy	1468.66566289	Eh
Virial Ratio	2.00327009
Dispersion correction	-0.021344889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48508	-12.22969	0.25539
y	-1.92224	2.07479	0.15255
z	4.31214	-4.27275	0.03939
μ [Debye]			0.76275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46833296	Eh
Final Single Point Energy	-1473.48967784
Nuclear Repulsion	1769.37984898	Eh
Dispersion correction	-0.021344889	Eh

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