iprobenfos_CONF265_octanol

Title:	iprobenfos_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398110
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_CONF265_octanol
S	-0.642944	0.110126	-1.754775
P	0.392774	-1.087978	-0.398440
O	1.538935	-0.213466	0.285784
O	1.239611	-1.944431	-1.433386
O	-0.482584	-1.819235	0.548981
C	1.325029	0.606199	1.463483
C	2.123335	-3.021522	-1.004550
C	-2.295149	0.243885	-0.961628
C	2.485563	0.346930	2.397545
C	1.220270	2.056173	1.043082
C	1.898170	-4.167719	-1.965223
C	3.553701	-2.526556	-1.002255
C	-2.364957	1.279615	0.116448
C	-2.377561	0.912997	1.458757
C	-2.414519	2.633593	-0.211692
C	-2.430592	1.880261	2.454354
C	-2.468106	3.599773	0.780486
C	-2.473705	3.225335	2.118769
H	0.397123	0.298126	1.952664
H	1.838949	-3.336008	0.004642
H	-2.594460	-0.740341	-0.607301
H	-2.951410	0.502125	-1.794060
H	3.435251	0.625819	1.937235
H	2.366576	0.938091	3.306090
H	2.535910	-0.702881	2.688308
H	0.385253	2.221340	0.362492
H	2.135561	2.391427	0.551604
H	1.062129	2.684034	1.920518
H	2.165902	-3.887702	-2.986012
H	2.518025	-5.016964	-1.676490
H	0.858376	-4.496638	-1.957855
H	3.846706	-2.160583	-1.988488
H	4.222090	-3.346665	-0.737195
H	3.709049	-1.728404	-0.276943
H	-2.347592	-0.134327	1.731285
H	-2.409788	2.934866	-1.253044
H	-2.441086	1.578767	3.494128
H	-2.508965	4.647210	0.509981
H	-2.516400	3.979210	2.894603

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	2.085140
S1	C8	1.837595
P2	O5	1.482766
P2	O3	1.595813
P2	O4	1.588004
O3	C6	1.450718
O4	C7	1.457736
C6	C10	1.513320
C6	C9	1.512128
C6	H19	1.093260
C7	C12	1.513586
C7	H20	1.094644
C7	C11	1.512402
C8	C13	1.496615
C8	H22	1.091013
C8	H21	1.088042
C9	H25	1.090496
C9	H24	1.090451
C9	H23	1.091591
C10	H28	1.090464
C10	H27	1.091652
C10	H26	1.089833
C11	H31	1.090602
C11	H30	1.090323
C11	H29	1.091833
C12	H34	1.089613
C12	H33	1.090678
C12	H32	1.091991
C13	C15	1.394055
C13	C14	1.391532
C14	H35	1.082616
C14	C16	1.389110
C15	C17	1.385927
C15	H36	1.084067
C16	H37	1.082654
C16	C18	1.386975
C17	C18	1.389689
C17	H38	1.082574
C18	H39	1.082621

Solvation input


CPCM Dielectric	-0.02272459Eh
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	-1473.48958990	Eh
Nuclear Repulsion	1746.15332208	Eh
Electronic Energy	-3219.64291197	Eh
One Electron Energy	-5494.48070442	Eh
Two Electron Energy	2274.83779245	Eh
Potential Energy	-2942.09980855	Eh
Kinetic Energy	1468.61021865	Eh
Virial Ratio	2.00332244
Dispersion correction	-0.021095294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12059	-12.51310	0.60749
y	-0.90792	1.56272	0.65481
z	7.30315	-6.84093	0.46222
μ [Debye]			2.55632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.4895899	Eh
Final Single Point Energy	-1473.51068519
CPCM Dielectric	-0.02272459	Eh
Nuclear Repulsion	1746.15332208	Eh
Dispersion correction	-0.021095294	Eh

Report data

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