iprobenfos_CONF214_gas

Title:	iprobenfos_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398141
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_CONF214_gas
S	-0.203071	0.270983	-1.803464
P	0.796131	-0.881283	-0.359758
O	1.818048	0.113520	0.346700
O	1.864962	-1.694466	-1.209930
O	-0.143488	-1.634634	0.497349
C	1.342415	1.163334	1.216941
C	1.688172	-3.047166	-1.675659
C	-1.914776	0.247056	-1.147260
C	1.217789	0.642381	2.634671
C	2.322463	2.309771	1.093580
C	1.844550	-4.034119	-0.533999
C	0.394737	-3.242383	-2.446299
C	-2.114455	1.152473	0.028375
C	-2.327028	0.628276	1.298325
C	-2.057602	2.535657	-0.129343
C	-2.479479	1.471228	2.390907
C	-2.205396	3.376872	0.960248
C	-2.415122	2.845571	2.226806
H	0.361546	1.506960	0.872780
H	2.523624	-3.174414	-2.366853
H	-2.186927	-0.780453	-0.915340
H	-2.520834	0.567871	-1.996107
H	2.181145	0.296115	3.011894
H	0.861665	1.439005	3.288311
H	0.506179	-0.179369	2.692522
H	3.321810	2.011244	1.413473
H	1.999412	3.139447	1.722358
H	2.381153	2.668188	0.066500
H	1.017541	-3.966609	0.171308
H	1.871466	-5.049665	-0.931148
H	2.775465	-3.864026	0.006402
H	0.286770	-2.509077	-3.244496
H	-0.477926	-3.178998	-1.795735
H	0.397311	-4.234172	-2.899774
H	-2.350143	-0.444293	1.435804
H	-1.877286	2.955427	-1.112063
H	-2.641739	1.048641	3.373819
H	-2.156199	4.449177	0.822865
H	-2.530537	3.502202	3.079122

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	C8	1.833333
S1	P2	2.100097
P2	O4	1.589484
P2	O3	1.591550
P2	O5	1.478193
O3	C6	1.444180
O4	C7	1.441512
C6	C10	1.513284
C6	C9	1.515547
C6	H19	1.094819
C7	C12	1.518213
C7	H20	1.091751
C7	C11	1.517207
C8	H21	1.087947
C8	H22	1.091224
C8	C13	1.497254
C9	H25	1.088581
C9	H24	1.090266
C9	H23	1.090987
C10	H26	1.090937
C10	H28	1.089404
C10	H27	1.089994
C11	H30	1.090773
C11	H31	1.089756
C11	H29	1.089018
C12	H34	1.090546
C12	H32	1.089272
C12	H33	1.090317
C13	C15	1.393307
C13	C14	1.390231
C14	H35	1.081591
C14	C16	1.388360
C15	H36	1.083725
C15	C17	1.384447
C16	H37	1.082139
C16	C18	1.385601
C17	C18	1.389401
C17	H38	1.082189
C18	H39	1.082094

Total SCF energy

	Value	Units
Total Energy	-1473.46693937	Eh
Nuclear Repulsion	1777.63715068	Eh
Electronic Energy	-3251.10409005	Eh
One Electron Energy	-5556.65717012	Eh
Two Electron Energy	2305.55308007	Eh
Potential Energy	-2942.12982167	Eh
Kinetic Energy	1468.66288230	Eh
Virial Ratio	2.00327104
Dispersion correction	-0.021829979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98738	-3.16288	-0.17550
y	-2.74985	2.97504	0.22519
z	6.45370	-6.56795	-0.11425
μ [Debye]			0.78163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46693937	Eh
Final Single Point Energy	-1473.48876935
Nuclear Repulsion	1777.63715068	Eh
Dispersion correction	-0.021829979	Eh

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