iprobenfos_CONF235_gas

Title:	iprobenfos_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398139
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_CONF235_gas
S	0.347028	1.218936	-1.218810
P	1.167663	-0.107352	0.185977
O	2.720068	-0.154496	-0.164727
O	0.799326	-1.566549	-0.328161
O	0.796730	0.268904	1.564889
C	3.680061	0.649427	0.551339
C	-0.563405	-2.041404	-0.324542
C	-0.909475	2.068824	-0.184710
C	4.992396	-0.106196	0.508380
C	3.784624	2.029123	-0.070187
C	-0.699397	-2.982248	-1.502298
C	-0.870885	-2.705410	1.002747
C	-2.131104	1.242175	0.072950
C	-3.014791	0.950399	-0.963768
C	-2.387578	0.729197	1.339916
C	-4.127712	0.157422	-0.741281
C	-3.505195	-0.063230	1.564466
C	-4.374661	-0.355406	0.525986
H	3.352878	0.743446	1.590868
H	-1.245079	-1.197146	-0.471383
H	-1.156016	2.961265	-0.762266
H	-0.438683	2.391457	0.741288
H	4.893399	-1.096775	0.950762
H	5.347355	-0.221165	-0.516411
H	5.751913	0.438731	1.069148
H	4.069514	1.964919	-1.120832
H	4.543948	2.612161	0.451716
H	2.844450	2.575792	-0.007702
H	-0.025473	-3.834440	-1.405429
H	-1.719671	-3.361781	-1.555858
H	-0.479306	-2.472782	-2.439797
H	-1.898714	-3.068778	1.002786
H	-0.764809	-2.003626	1.828410
H	-0.207921	-3.553653	1.178937
H	-2.819211	1.335534	-1.957637
H	-1.697512	0.931743	2.147656
H	-4.804697	-0.061656	-1.556545
H	-3.690308	-0.458473	2.554764
H	-5.243755	-0.975863	0.701216

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	2.099026
S1	C8	1.835885
P2	O5	1.476671
P2	O3	1.592224
P2	O4	1.590367
O3	C6	1.442439
O4	C7	1.443099
C6	H19	1.093850
C6	C10	1.516835
C6	C9	1.514937
C7	H20	1.094995
C7	C11	1.513536
C7	C12	1.515633
C8	C13	1.497369
C8	H21	1.091240
C8	H22	1.087754
C9	H23	1.089380
C9	H24	1.090601
C9	H25	1.090079
C10	H27	1.090362
C10	H26	1.090477
C10	H28	1.089348
C11	H30	1.089896
C11	H31	1.089449
C11	H29	1.090774
C12	H33	1.088794
C12	H32	1.090169
C12	H34	1.090908
C13	C15	1.390729
C13	C14	1.393133
C14	C16	1.384524
C14	H35	1.083677
C15	C17	1.388319
C15	H36	1.081508
C16	H37	1.082109
C16	C18	1.389224
C17	H38	1.082208
C17	C18	1.385561
C18	H39	1.082126

Total SCF energy

	Value	Units
Total Energy	-1473.46927410	Eh
Nuclear Repulsion	1762.92492146	Eh
Electronic Energy	-3236.39419556	Eh
One Electron Energy	-5527.16583498	Eh
Two Electron Energy	2290.77163942	Eh
Potential Energy	-2942.13351413	Eh
Kinetic Energy	1468.66424003	Eh
Virial Ratio	2.00327170
Dispersion correction	-0.021202506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37949	-3.60985	-0.23035
y	-5.98370	6.07465	0.09095
z	1.65961	-1.88849	-0.22888
μ [Debye]			0.85716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.4692741	Eh
Final Single Point Energy	-1473.49047661
Nuclear Repulsion	1762.92492146	Eh
Dispersion correction	-0.021202506	Eh

Report data

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