iprobenfos_CONF386_gas

Title:	iprobenfos_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398127
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_CONF386_gas
S	-0.706026	-0.101962	-1.812138
P	0.454471	-0.999685	-0.329977
O	1.626914	0.031064	0.019990
O	1.257252	-2.063354	-1.199006
O	-0.330059	-1.498551	0.819118
C	1.355303	1.217942	0.794634
C	2.087410	-3.050032	-0.542728
C	-2.289764	0.079478	-0.903331
C	1.515357	0.919870	2.271708
C	2.304554	2.288335	0.299782
C	1.301595	-4.338382	-0.403004
C	3.340151	-3.203238	-1.378105
C	-2.280344	1.202680	0.086266
C	-2.194563	2.523331	-0.348976
C	-2.327996	0.945246	1.451535
C	-2.152568	3.565056	0.561576
C	-2.290339	1.989732	2.365466
C	-2.198878	3.300155	1.924612
H	0.328604	1.549052	0.604857
H	2.368210	-2.691795	0.453717
H	-2.537195	-0.870959	-0.435687
H	-3.018645	0.259659	-1.695254
H	0.819413	0.147871	2.594941
H	2.531533	0.592820	2.497835
H	1.311691	1.819468	2.853168
H	2.125852	3.218909	0.838300
H	2.158897	2.480812	-0.762656
H	3.344352	1.999466	0.459756
H	0.411167	-4.187601	0.205800
H	0.996198	-4.716681	-1.379236
H	1.913836	-5.101510	0.078735
H	3.880961	-2.260795	-1.454173
H	3.099160	-3.545245	-2.385257
H	4.003611	-3.939082	-0.923181
H	-2.142295	2.734902	-1.410576
H	-2.371623	-0.077356	1.800504
H	-2.083206	4.585763	0.208839
H	-2.325679	1.774760	3.425416
H	-2.165894	4.113810	2.637233

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	2.085536
S1	C8	1.834960
P2	O5	1.478098
P2	O4	1.590931
P2	O3	1.599857
O3	C6	1.443096
O4	C7	1.446857
C6	C9	1.515326
C6	C10	1.513835
C6	H19	1.095336
C7	H20	1.095484
C7	C11	1.515544
C7	C12	1.513502
C8	C13	1.496988
C8	H22	1.091272
C8	H21	1.087770
C9	H23	1.088485
C9	H25	1.090345
C9	H24	1.091196
C10	H28	1.090971
C10	H27	1.089513
C10	H26	1.089910
C11	H31	1.090539
C11	H30	1.090599
C11	H29	1.089146
C12	H34	1.090230
C12	H32	1.089248
C12	H33	1.090596
C13	C14	1.393167
C13	C15	1.390145
C14	H35	1.083738
C14	C16	1.384218
C15	H36	1.081387
C15	C17	1.388394
C16	H37	1.082163
C16	C18	1.389311
C17	C18	1.385614
C17	H38	1.082107
C18	H39	1.082105

Total SCF energy

	Value	Units
Total Energy	-1473.46899484	Eh
Nuclear Repulsion	1761.05909843	Eh
Electronic Energy	-3234.52809328	Eh
One Electron Energy	-5523.47876887	Eh
Two Electron Energy	2288.95067559	Eh
Potential Energy	-2942.13725776	Eh
Kinetic Energy	1468.66826292	Eh
Virial Ratio	2.00326877
Dispersion correction	-0.021016613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58099	-11.25153	0.32946
y	-0.91128	1.31495	0.40366
z	7.49734	-7.32913	0.16822
μ [Debye]			1.39170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46899484	Eh
Final Single Point Energy	-1473.49001146
Nuclear Repulsion	1761.05909843	Eh
Dispersion correction	-0.021016613	Eh

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