iprobenfos_CONF35_water

Title:	iprobenfos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398067
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_CONF35_water
S	-1.389126	-1.537940	-0.211498
P	0.445028	-0.972020	0.580528
O	0.852673	0.297414	-0.296632
O	1.410917	-2.162893	0.161346
O	0.455991	-0.757018	2.048879
C	1.702079	1.361919	0.221744
C	1.682240	-2.579845	-1.208821
C	-2.497212	-0.408917	0.723047
C	3.109350	0.866543	0.477428
C	1.657662	2.467485	-0.806537
C	3.183128	-2.650306	-1.371367
C	1.010034	-3.914087	-1.449095
C	-2.252555	1.046272	0.474371
C	-2.521455	1.612650	-0.770283
C	-1.768770	1.857486	1.495402
C	-2.322164	2.967044	-0.983608
C	-1.566763	3.215891	1.282164
C	-1.844634	3.774083	0.043662
H	1.259882	1.717305	1.155736
H	1.279882	-1.834700	-1.901285
H	-2.423817	-0.653707	1.781045
H	-3.492030	-0.704535	0.387153
H	3.570173	0.488510	-0.436056
H	3.718379	1.694612	0.840787
H	3.144001	0.084986	1.237020
H	2.212231	3.329143	-0.435541
H	0.635355	2.790505	-1.003609
H	2.113200	2.153183	-1.746919
H	3.423325	-2.962509	-2.387576
H	3.652435	-1.681919	-1.199991
H	3.620591	-3.376805	-0.684913
H	-0.072908	-3.857420	-1.336384
H	1.389057	-4.674627	-0.765080
H	1.215706	-4.244867	-2.467035
H	-2.893545	0.990099	-1.575459
H	-1.556957	1.428365	2.467060
H	-2.541118	3.396523	-1.952558
H	-1.193560	3.835513	2.087108
H	-1.689273	4.831798	-0.123977

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	2.076461
S1	C8	1.837368
P2	O3	1.595947
P2	O5	1.484049
P2	O4	1.589602
O3	C6	1.457181
O4	C7	1.457677
C6	H19	1.092785
C6	C9	1.513666
C6	C10	1.510500
C7	C11	1.511308
C7	H20	1.093910
C7	C12	1.513207
C8	C13	1.496420
C8	H21	1.088425
C8	H22	1.090815
C9	H25	1.090418
C9	H24	1.090250
C9	H23	1.090743
C10	H26	1.089789
C10	H28	1.091155
C10	H27	1.090088
C11	H30	1.089675
C11	H31	1.091052
C11	H29	1.089884
C12	H34	1.089917
C12	H33	1.090851
C12	H32	1.090265
C13	C15	1.390906
C13	C14	1.393648
C14	C16	1.385499
C14	H35	1.083665
C15	H36	1.083111
C15	C17	1.389799
C16	H37	1.082246
C16	C18	1.390910
C17	H38	1.082195
C17	C18	1.386607
C18	H39	1.082128

Solvation input


CPCM Dielectric	-0.03319895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.47906632	Eh
Nuclear Repulsion	1779.37692941	Eh
Electronic Energy	-3252.85599573	Eh
One Electron Energy	-5561.20218223	Eh
Two Electron Energy	2308.34618650	Eh
Potential Energy	-2942.10216133	Eh
Kinetic Energy	1468.62309501	Eh
Virial Ratio	2.00330648
Dispersion correction	-0.021967395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16371	-13.90046	0.26325
y	3.65603	-2.87038	0.78564
z	-8.77810	6.85565	-1.92245
μ [Debye]			5.32103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47906632	Eh
Final Single Point Energy	-1473.50103371
CPCM Dielectric	-0.03319895	Eh
Nuclear Repulsion	1779.37692941	Eh
Dispersion correction	-0.021967395	Eh

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