iprobenfos_CONF259_gas

Title:	iprobenfos_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398138
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_CONF259_gas
S	0.102096	1.730635	-0.971494
P	1.133532	0.278554	0.127477
O	2.632578	0.548990	-0.336193
O	0.864154	-1.108904	-0.616210
O	0.850252	0.330024	1.577559
C	3.754109	0.312455	0.541227
C	-0.426295	-1.751864	-0.580318
C	-1.165005	2.223420	0.261249
C	3.940950	-1.170554	0.801929
C	4.956067	0.936867	-0.135782
C	-0.590163	-2.480608	-1.896725
C	-0.509972	-2.672703	0.620873
C	-2.254907	1.210263	0.429602
C	-2.373089	0.486061	1.610325
C	-3.141126	0.949226	-0.613468
C	-3.356724	-0.484766	1.744467
C	-4.118844	-0.022110	-0.482362
C	-4.227485	-0.745600	0.698856
H	3.563150	0.823624	1.489485
H	-1.210707	-0.992871	-0.505254
H	-1.557573	3.160125	-0.137846
H	-0.670002	2.446063	1.203943
H	4.829942	-1.327024	1.414134
H	3.095161	-1.597485	1.340280
H	4.070972	-1.719869	-0.131078
H	5.833447	0.841211	0.503882
H	4.795132	1.996527	-0.330849
H	5.174092	0.442449	-1.083228
H	0.179058	-3.242997	-2.026591
H	-1.562541	-2.972749	-1.927086
H	-0.536467	-1.789649	-2.737507
H	0.261611	-3.443149	0.577999
H	-1.482362	-3.165591	0.640924
H	-0.397634	-2.117948	1.550129
H	-1.675064	0.663581	2.417174
H	-3.048814	1.496659	-1.544079
H	-3.434141	-1.043791	2.667783
H	-4.797095	-0.217902	-1.302504
H	-4.990014	-1.506581	0.802119

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	2.092878
S1	C8	1.835221
P2	O5	1.478389
P2	O3	1.592251
P2	O4	1.597083
O3	C6	1.443484
O4	C7	1.442201
C6	C10	1.514244
C6	H19	1.094053
C6	C9	1.517297
C7	C12	1.515852
C7	C11	1.513555
C7	H20	1.094078
C8	H22	1.087782
C8	C13	1.497570
C8	H21	1.091239
C9	H23	1.090681
C9	H24	1.089702
C9	H25	1.090484
C10	H26	1.090007
C10	H27	1.089418
C10	H28	1.090705
C11	H31	1.089597
C11	H30	1.090249
C11	H29	1.090781
C12	H32	1.091222
C12	H34	1.088067
C12	H33	1.090359
C13	C14	1.390159
C13	C15	1.393384
C14	H35	1.081553
C14	C16	1.388538
C15	H36	1.083624
C15	C17	1.384419
C16	H37	1.082134
C16	C18	1.385482
C17	H38	1.082124
C17	C18	1.389430
C18	H39	1.082223

Total SCF energy

	Value	Units
Total Energy	-1473.46783236	Eh
Nuclear Repulsion	1767.71388354	Eh
Electronic Energy	-3241.18171591	Eh
One Electron Energy	-5536.80165690	Eh
Two Electron Energy	2295.61994099	Eh
Potential Energy	-2942.12928921	Eh
Kinetic Energy	1468.66145685	Eh
Virial Ratio	2.00327262
Dispersion correction	-0.021550647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07957	-5.26407	-0.18450
y	-13.30483	12.95180	-0.35303
z	1.20786	-1.35080	-0.14294
μ [Debye]			1.07570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46783236	Eh
Final Single Point Energy	-1473.48938301
Nuclear Repulsion	1767.71388354	Eh
Dispersion correction	-0.021550647	Eh

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