Cadusafos_CONF1012_octanol

Title:	Cadusafos_CONF1012_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387058
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF1012_octanol
S	1.624723	-0.041108	-0.388444
S	-1.515292	-0.761352	-1.030707
P	-0.310808	0.507802	0.085283
O	-0.460778	1.896250	-0.700789
O	-0.632370	0.550020	1.537366
C	2.560989	1.041943	0.797763
C	-1.918625	-2.079970	0.204368
C	3.802530	1.571080	0.086492
C	-3.175703	-2.774149	-0.317698
C	2.852402	0.278631	2.074694
C	-0.742791	-3.014168	0.404711
C	4.793475	0.514172	-0.374883
C	-3.696046	-3.834854	0.642577
C	-1.608471	2.740909	-0.458707
C	-1.296073	3.797823	0.570893
H	1.919579	1.895849	1.023413
H	-2.158289	-1.567526	1.137238
H	4.297812	2.251513	0.785764
H	3.489839	2.181133	-0.763761
H	-3.954567	-2.024937	-0.477217
H	-2.972063	-3.229290	-1.291490
H	3.433261	-0.624932	1.890578
H	1.931768	-0.012758	2.578037
H	3.421412	0.910618	2.760532
H	0.144591	-2.482408	0.747403
H	-0.489481	-3.535359	-0.519613
H	-0.978334	-3.762451	1.163063
H	4.355203	-0.173228	-1.101652
H	5.179996	-0.079793	0.453871
H	5.648165	0.985891	-0.860643
H	-3.849938	-3.425845	1.642918
H	-3.018971	-4.684792	0.728231
H	-4.654898	-4.220430	0.294490
H	-2.472905	2.142869	-0.158333
H	-1.846400	3.190867	-1.422073
H	-1.091030	3.362454	1.548631
H	-0.440224	4.403904	0.272591
H	-2.154615	4.462683	0.674700

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	P3	2.066882
S1	C6	1.859215
S2	C7	1.851173
S2	P3	2.075323
P3	O4	1.602557
P3	O5	1.487861
O4	C14	1.445424
C6	H16	1.091549
C6	C8	1.525554
C6	C10	1.515955
C7	C11	1.515074
C7	C9	1.527967
C7	H17	1.091001
C8	H19	1.092186
C8	H18	1.094200
C8	C12	1.520491
C9	H20	1.092426
C9	H21	1.094026
C9	C13	1.522491
C10	H24	1.092499
C10	H22	1.089827
C10	H23	1.088958
C11	H26	1.090954
C11	H27	1.091103
C11	H25	1.089795
C12	H29	1.090425
C12	H28	1.092151
C12	H30	1.090402
C13	H32	1.090028
C13	H31	1.091629
C13	H33	1.090518
C14	C15	1.508223
C14	H35	1.089563
C14	H34	1.093217
C15	H36	1.089752
C15	H38	1.090830
C15	H37	1.090319

Solvation input


CPCM Dielectric	-0.01926195Eh
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	-1683.32722995	Eh
Nuclear Repulsion	1548.42681136	Eh
Electronic Energy	-3231.75404131	Eh
One Electron Energy	-5395.01199865	Eh
Two Electron Energy	2163.25795735	Eh
Potential Energy	-3361.85789740	Eh
Kinetic Energy	1678.53066745	Eh
Virial Ratio	2.00285760
Dispersion correction	-0.016864669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.84045	-3.84107	-0.00062
y	-4.48245	4.71590	0.23346
z	8.46249	-8.55407	-0.09158
μ [Debye]			0.63742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32722995	Eh
Final Single Point Energy	-1683.34409462
CPCM Dielectric	-0.01926195	Eh
Nuclear Repulsion	1548.42681136	Eh
Dispersion correction	-0.016864669	Eh

Report data

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