iprobenfos_CONF274_octanol

Title:	iprobenfos_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398109
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_CONF274_octanol
S	-0.071715	0.630829	2.172605
P	1.240367	-0.327782	0.881089
O	1.802562	0.851673	-0.019659
O	0.395171	-1.159898	-0.187570
O	2.191227	-1.128319	1.686015
C	3.098872	0.823573	-0.682768
C	-0.128619	-2.472437	0.140533
C	-0.904397	1.891842	1.128169
C	3.030473	-0.004501	-1.948221
C	3.463998	2.265813	-0.949883
C	-1.529732	-2.551193	-0.421109
C	0.798798	-3.523279	-0.431907
C	-1.883392	1.346183	0.137477
C	-3.128648	0.882937	0.557286
C	-1.573338	1.310225	-1.218505
C	-4.047743	0.398954	-0.360871
C	-2.492985	0.826107	-2.139862
C	-3.731589	0.368901	-1.713782
H	3.825236	0.385709	0.006915
H	-0.175182	-2.585319	1.228637
H	-0.144866	2.509168	0.652042
H	-1.408557	2.519464	1.864925
H	2.265691	0.373198	-2.629263
H	3.990793	0.044684	-2.463198
H	2.826373	-1.055906	-1.744453
H	2.754403	2.736094	-1.633457
H	4.451846	2.313875	-1.408336
H	3.497103	2.847872	-0.028379
H	-1.532771	-2.426017	-1.505226
H	-1.961139	-3.526890	-0.195330
H	-2.177361	-1.793072	0.019721
H	0.868464	-3.438981	-1.518067
H	0.419611	-4.518754	-0.197850
H	1.801922	-3.445198	-0.012094
H	-3.382452	0.904282	1.610994
H	-0.609653	1.669846	-1.559149
H	-5.013155	0.046131	-0.020993
H	-2.240186	0.807919	-3.192370
H	-4.449791	-0.006021	-2.431738

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	2.075695
S1	C8	1.836943
P2	O4	1.596498
P2	O5	1.480844
P2	O3	1.586986
O3	C6	1.456339
O4	C7	1.450781
C6	H19	1.093157
C6	C10	1.511530
C6	C9	1.513855
C7	C12	1.513955
C7	H20	1.094934
C7	C11	1.511543
C8	H21	1.088428
C8	H22	1.091282
C8	C13	1.495876
C9	H24	1.090796
C9	H25	1.090243
C9	H23	1.091497
C10	H27	1.090107
C10	H26	1.091770
C10	H28	1.090439
C11	H29	1.091324
C11	H30	1.090446
C11	H31	1.090184
C12	H33	1.090658
C12	H32	1.091652
C12	H34	1.090228
C13	C14	1.393377
C13	C15	1.391443
C14	H35	1.084054
C14	C16	1.386358
C15	H36	1.083538
C15	C17	1.388891
C16	H37	1.082599
C16	C18	1.389685
C17	H38	1.082595
C17	C18	1.387343
C18	H39	1.082516

Solvation input


CPCM Dielectric	-0.02622599Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49102529	Eh
Nuclear Repulsion	1772.86949012	Eh
Electronic Energy	-3246.36051541	Eh
One Electron Energy	-5547.77095851	Eh
Two Electron Energy	2301.41044310	Eh
Potential Energy	-2942.10223289	Eh
Kinetic Energy	1468.61120759	Eh
Virial Ratio	2.00332274
Dispersion correction	-0.021842939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24188	-3.06944	-0.82756
y	-5.04775	5.62433	0.57659
z	-15.72667	14.06409	-1.66258
μ [Debye]			4.94278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49102529	Eh
Final Single Point Energy	-1473.51286823
CPCM Dielectric	-0.02622599	Eh
Nuclear Repulsion	1772.86949012	Eh
Dispersion correction	-0.021842939	Eh

Report data

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