iprobenfos_CONF312_octanol

Title:	iprobenfos_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398102
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_CONF312_octanol
S	0.341127	-0.484648	1.932404
P	1.315653	-0.731630	0.109049
O	1.081581	0.569486	-0.773653
O	0.463425	-1.738108	-0.782250
O	2.717376	-1.116036	0.394051
C	1.314976	1.929894	-0.335951
C	0.804355	-3.146980	-0.894580
C	-1.443361	-0.532359	1.499300
C	2.724894	2.134153	0.180976
C	1.012809	2.803626	-1.533807
C	0.403208	-3.899827	0.355883
C	0.099705	-3.653942	-2.132123
C	-1.928108	0.637437	0.702957
C	-2.284362	0.482353	-0.632630
C	-2.034865	1.897953	1.288070
C	-2.740806	1.566002	-1.372149
C	-2.485862	2.981523	0.550493
C	-2.840220	2.818213	-0.783702
H	0.600173	2.147767	0.462320
H	1.884741	-3.226806	-1.038799
H	-1.928674	-0.566388	2.476333
H	-1.657197	-1.477542	1.002802
H	2.916362	1.590204	1.106289
H	3.470349	1.836340	-0.557792
H	2.872118	3.192787	0.397377
H	1.063630	3.853180	-1.244312
H	0.012816	2.615697	-1.924962
H	1.735290	2.640877	-2.336015
H	0.634459	-4.958270	0.230175
H	0.945057	-3.553698	1.236692
H	-0.667562	-3.811685	0.548694
H	0.358345	-4.700449	-2.294542
H	0.400679	-3.096687	-3.019921
H	-0.985179	-3.588541	-2.030848
H	-2.207640	-0.492200	-1.099676
H	-1.759045	2.033508	2.327719
H	-3.014750	1.429763	-2.410588
H	-2.564330	3.955131	1.017366
H	-3.192999	3.664033	-1.359886

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	1.836914
S1	P2	2.082144
P2	O3	1.589609
P2	O5	1.481155
P2	O4	1.591761
O3	C6	1.448021
O4	C7	1.453882
C6	H19	1.093457
C6	C9	1.515521
C6	C10	1.513133
C7	H20	1.092888
C7	C11	1.513722
C7	C12	1.511640
C8	C13	1.495849
C8	H21	1.091458
C8	H22	1.088856
C9	H25	1.090509
C9	H23	1.090296
C9	H24	1.090951
C10	H28	1.091789
C10	H26	1.089933
C10	H27	1.090094
C11	H30	1.090518
C11	H29	1.090679
C11	H31	1.091556
C12	H32	1.090161
C12	H34	1.091562
C12	H33	1.090552
C13	C15	1.393792
C13	C14	1.390957
C14	H35	1.083407
C14	C16	1.389073
C15	H36	1.084123
C15	C17	1.386197
C16	C18	1.387150
C16	H37	1.082572
C17	C18	1.390078
C17	H38	1.082608
C18	H39	1.082521

Solvation input


CPCM Dielectric	-0.02703515Eh
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	-1473.48952410	Eh
Nuclear Repulsion	1784.76543815	Eh
Electronic Energy	-3258.25496224	Eh
One Electron Energy	-5571.44430694	Eh
Two Electron Energy	2313.18934469	Eh
Potential Energy	-2942.10463102	Eh
Kinetic Energy	1468.61510693	Eh
Virial Ratio	2.00331906
Dispersion correction	-0.022272750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52485	0.59010	-1.93475
y	0.34761	-0.00836	0.33925
z	-8.21082	7.91391	-0.29691
μ [Debye]			5.04947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.4895241	Eh
Final Single Point Energy	-1473.51179685
CPCM Dielectric	-0.02703515	Eh
Nuclear Repulsion	1784.76543815	Eh
Dispersion correction	-0.022272750	Eh

Report data

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