iprobenfos_CONF310_gas

Title:	iprobenfos_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398131
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_CONF310_gas
S	0.131292	1.615246	-1.037362
P	1.137041	0.261378	0.188141
O	2.620497	0.548410	-0.313694
O	0.913790	-1.210804	-0.399921
O	0.827621	0.410551	1.626224
C	3.740985	-0.216132	0.181014
C	-0.142469	-2.078889	0.056548
C	-1.183246	2.177739	0.111097
C	4.750471	-0.287167	-0.944619
C	4.292198	0.443768	1.429760
C	-1.193009	-2.186639	-1.029400
C	0.489587	-3.411688	0.403158
C	-2.336791	1.227850	0.201729
C	-2.523469	0.443026	1.334012
C	-3.235142	1.108567	-0.856019
C	-3.587976	-0.445532	1.405734
C	-4.295929	0.221845	-0.786085
C	-4.475067	-0.560143	0.347419
H	3.410359	-1.232051	0.421924
H	-0.596263	-1.655499	0.956688
H	-1.497677	3.136335	-0.304214
H	-0.735568	2.369142	1.084056
H	5.616127	-0.871457	-0.632380
H	4.323975	-0.759938	-1.828524
H	5.098205	0.708970	-1.220911
H	5.141649	-0.126094	1.807806
H	3.540722	0.492865	2.216316
H	4.633968	1.456839	1.215305
H	-0.772466	-2.611284	-1.942029
H	-2.007149	-2.830443	-0.696747
H	-1.620629	-1.213160	-1.266145
H	1.226668	-3.305635	1.199089
H	0.979871	-3.850881	-0.466852
H	-0.274056	-4.110057	0.745928
H	-1.823394	0.519811	2.156030
H	-3.094975	1.709552	-1.746922
H	-3.724031	-1.047645	2.294699
H	-4.985236	0.140160	-1.616247
H	-5.304464	-1.252839	0.404163

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	2.084789
S1	C8	1.833948
P2	O3	1.592127
P2	O5	1.478538
P2	O4	1.600930
O3	C6	1.443868
O4	C7	1.441395
C6	C10	1.516137
C6	H19	1.095191
C6	C9	1.513657
C7	C12	1.515251
C7	C11	1.514770
C7	H20	1.093362
C8	H22	1.087980
C8	C13	1.497054
C8	H21	1.090989
C9	H23	1.090068
C9	H24	1.089357
C9	H25	1.090663
C10	H28	1.090463
C10	H26	1.090518
C10	H27	1.088943
C11	H29	1.090904
C11	H31	1.089297
C11	H30	1.089938
C12	H34	1.090120
C12	H32	1.089973
C12	H33	1.090957
C13	C14	1.390274
C13	C15	1.392872
C14	H35	1.082458
C14	C16	1.388472
C15	H36	1.083761
C15	C17	1.384354
C16	C18	1.385676
C16	H37	1.082271
C17	H38	1.082121
C17	C18	1.388678
C18	H39	1.082103

Total SCF energy

	Value	Units
Total Energy	-1473.46866787	Eh
Nuclear Repulsion	1752.72474143	Eh
Electronic Energy	-3226.19340931	Eh
One Electron Energy	-5506.75942577	Eh
Two Electron Energy	2280.56601646	Eh
Potential Energy	-2942.13072218	Eh
Kinetic Energy	1468.66205431	Eh
Virial Ratio	2.00327278
Dispersion correction	-0.021105508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.09461	-6.22583	-0.13122
y	-13.64003	12.95843	-0.68160
z	1.68506	-1.89286	-0.20780
μ [Debye]			1.84167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46866787	Eh
Final Single Point Energy	-1473.48977338
Nuclear Repulsion	1752.72474143	Eh
Dispersion correction	-0.021105508	Eh

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