iprobenfos_CONF322_gas

Title:	iprobenfos_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398130
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_CONF322_gas
S	-0.665921	0.175014	-1.747795
P	0.450184	-1.010716	-0.445135
O	1.618225	-0.103068	0.165520
O	1.277085	-1.852928	-1.510852
O	-0.369864	-1.736213	0.546749
C	1.388820	0.755491	1.302188
C	2.262938	-2.818413	-1.081768
C	-2.257317	0.242100	-0.838122
C	2.398634	0.384470	2.368464
C	1.501009	2.195817	0.846524
C	1.634975	-4.197417	-1.095338
C	3.444962	-2.687957	-2.018488
C	-2.260607	1.216857	0.299043
C	-2.283933	0.770341	1.615891
C	-2.239851	2.587871	0.053447
C	-2.286849	1.678319	2.666632
C	-2.241088	3.494007	1.100027
C	-2.263686	3.040538	2.412608
H	0.382824	0.585071	1.694960
H	2.592116	-2.582283	-0.064036
H	-2.511493	-0.763582	-0.510195
H	-2.978884	0.534400	-1.602583
H	3.419617	0.523098	2.009848
H	2.262775	1.014587	3.247791
H	2.278204	-0.653315	2.678947
H	0.772734	2.417334	0.067354
H	2.499074	2.412195	0.462397
H	1.303625	2.865757	1.683806
H	1.284827	-4.455561	-2.095513
H	2.366610	-4.945986	-0.789186
H	0.790239	-4.249439	-0.409235
H	4.225847	-3.394628	-1.736382
H	3.867743	-1.684431	-1.980878
H	3.153299	-2.900513	-3.048045
H	-2.281254	-0.292964	1.818126
H	-2.213763	2.947816	-0.968522
H	-2.306181	1.316374	3.686498
H	-2.226238	4.556064	0.893082
H	-2.266942	3.747487	3.231977

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	2.085322
S1	C8	1.834270
P2	O5	1.477382
P2	O3	1.600326
P2	O4	1.590232
O3	C6	1.442832
O4	C7	1.445054
C6	C10	1.514845
C6	C9	1.514703
C6	H19	1.093316
C7	C11	1.515313
C7	H20	1.095397
C7	C12	1.513818
C8	C13	1.497767
C8	H22	1.091100
C8	H21	1.087905
C9	H23	1.090976
C9	H24	1.090285
C9	H25	1.089909
C10	H28	1.090331
C10	H27	1.091103
C10	H26	1.089293
C11	H31	1.089506
C11	H30	1.090584
C11	H29	1.090684
C12	H33	1.089598
C12	H32	1.090298
C12	H34	1.090979
C13	C15	1.392992
C13	C14	1.390687
C14	H35	1.082369
C14	C16	1.388701
C15	C17	1.384346
C15	H36	1.083818
C16	H37	1.082361
C16	C18	1.385895
C17	C18	1.388889
C17	H38	1.082133
C18	H39	1.082198

Total SCF energy

	Value	Units
Total Energy	-1473.46861779	Eh
Nuclear Repulsion	1755.05239144	Eh
Electronic Energy	-3228.52100923	Eh
One Electron Energy	-5511.41772418	Eh
Two Electron Energy	2282.89671495	Eh
Potential Energy	-2942.13205606	Eh
Kinetic Energy	1468.66343827	Eh
Virial Ratio	2.00327180
Dispersion correction	-0.021132085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58588	-12.13645	0.44943
y	-1.46589	1.90176	0.43588
z	7.05983	-6.75491	0.30492
μ [Debye]			1.77007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46861779	Eh
Final Single Point Energy	-1473.48974988
Nuclear Repulsion	1755.05239144	Eh
Dispersion correction	-0.021132085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License