iprobenfos_CONF328_gas

Title:	iprobenfos_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398129
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_CONF328_gas
S	0.406772	1.199581	-1.238975
P	1.155486	-0.116133	0.210479
O	2.705643	-0.192458	-0.143188
O	0.774745	-1.586409	-0.252944
O	0.775734	0.314585	1.570908
C	3.574605	0.882440	0.268170
C	-0.583722	-2.069192	-0.174855
C	-0.873788	2.084169	-0.266570
C	4.265930	0.493490	1.559395
C	4.537009	1.138248	-0.871468
C	-0.760430	-3.054736	-1.309950
C	-0.833736	-2.684764	1.187507
C	-2.097530	1.260366	-0.008014
C	-2.945791	0.911016	-1.056527
C	-2.387540	0.802732	1.272833
C	-4.057119	0.116563	-0.831501
C	-3.503283	0.008183	1.499638
C	-4.337863	-0.340692	0.450037
H	2.981368	1.788679	0.436497
H	-1.275988	-1.234920	-0.325827
H	-1.109580	2.955235	-0.879961
H	-0.425149	2.439381	0.658293
H	4.857591	-0.413184	1.426408
H	4.937494	1.290535	1.879805
H	3.541611	0.323091	2.354688
H	5.132450	0.250636	-1.088376
H	5.219893	1.946258	-0.608428
H	4.005016	1.426981	-1.777436
H	-0.078396	-3.899984	-1.208188
H	-1.779966	-3.440048	-1.307492
H	-0.581563	-2.580500	-2.274393
H	-1.859126	-3.050792	1.242182
H	-0.696521	-1.953663	1.982386
H	-0.161513	-3.524969	1.366802
H	-2.722100	1.250580	-2.061044
H	-1.723710	1.047744	2.090646
H	-4.705937	-0.147752	-1.656222
H	-3.714638	-0.343576	2.501020
H	-5.205439	-0.962748	0.627043

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	2.095851
S1	C8	1.835184
P2	O3	1.591821
P2	O5	1.476650
P2	O4	1.587903
O3	C6	1.442122
O4	C7	1.443818
C6	C9	1.515412
C6	H19	1.096145
C6	C10	1.513418
C7	H20	1.094548
C7	C11	1.513593
C7	C12	1.515739
C8	C13	1.497681
C8	H21	1.091147
C8	H22	1.087577
C9	H25	1.089112
C9	H24	1.090386
C9	H23	1.090782
C10	H27	1.090138
C10	H28	1.089569
C10	H26	1.090621
C11	H30	1.089920
C11	H31	1.089515
C11	H29	1.090857
C12	H33	1.088655
C12	H32	1.090133
C12	H34	1.090860
C13	C15	1.390721
C13	C14	1.393188
C14	H35	1.083695
C14	C16	1.384501
C15	C17	1.388392
C15	H36	1.081443
C16	H37	1.082124
C16	C18	1.389330
C17	H38	1.082207
C17	C18	1.385604
C18	H39	1.082115

Total SCF energy

	Value	Units
Total Energy	-1473.47083528	Eh
Nuclear Repulsion	1765.78939909	Eh
Electronic Energy	-3239.26023437	Eh
One Electron Energy	-5532.84846325	Eh
Two Electron Energy	2293.58822888	Eh
Potential Energy	-2942.14281681	Eh
Kinetic Energy	1468.67198153	Eh
Virial Ratio	2.00326748
Dispersion correction	-0.021260437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27338	-3.58034	-0.30697
y	-6.30546	6.45714	0.15168
z	2.40528	-2.71886	-0.31358
μ [Debye]			1.18014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47083528	Eh
Final Single Point Energy	-1473.49209572
Nuclear Repulsion	1765.78939909	Eh
Dispersion correction	-0.021260437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License