Terbufos_CONF285_octanol

Title:	Terbufos_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF285_octanol
S	1.779036	-1.236147	-0.985748
S	0.741721	1.479112	0.116262
S	-1.760563	0.141110	-1.767830
P	-1.155249	0.636384	-0.004950
O	-1.114039	-0.513191	1.099913
O	-2.028741	1.740513	0.760593
C	3.038398	-1.493700	0.338848
C	3.421992	-2.963198	0.178967
C	4.257285	-0.609489	0.126820
C	2.437497	-1.267876	1.720778
C	1.619668	0.537613	-1.183331
C	-2.206183	-1.452222	1.231142
C	-2.458636	2.958240	0.123679
C	-1.816449	-2.801421	0.685165
C	-3.886577	3.237844	0.514961
H	3.887539	-3.159889	-0.787856
H	4.136295	-3.240499	0.957048
H	2.557716	-3.622931	0.280890
H	4.674474	-0.724020	-0.874494
H	5.034015	-0.883590	0.844786
H	4.037186	0.446748	0.288469
H	3.180968	-1.502972	2.487116
H	2.125572	-0.235151	1.869092
H	1.572172	-1.909411	1.889312
H	2.588138	1.028130	-1.281184
H	1.089323	0.686942	-2.124219
H	-2.421703	-1.505600	2.298194
H	-3.103445	-1.076965	0.733839
H	-1.795825	3.760499	0.452364
H	-2.369143	2.871630	-0.961817
H	-1.643864	-2.763523	-0.389976
H	-0.918376	-3.185425	1.170070
H	-2.625185	-3.509369	0.871497
H	-3.999097	3.323087	1.596288
H	-4.201725	4.183220	0.072118
H	-4.557772	2.458000	0.154042

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	C11	1.791832
S1	C7	1.845774
S2	C11	1.829249
S2	P4	2.079273
S3	P4	1.928587
P4	O6	1.602543
P4	O5	1.594974
O5	C12	1.446298
O6	C13	1.439906
C7	C8	1.527132
C7	C10	1.523748
C7	C9	1.520681
C8	H17	1.092032
C8	H16	1.090948
C8	H18	1.092066
C9	H21	1.090968
C9	H20	1.092665
C9	H19	1.090777
C10	H22	1.093295
C10	H24	1.090302
C10	H23	1.088951
C11	H25	1.090007
C11	H26	1.090337
C12	H27	1.089907
C12	H28	1.092340
C12	C14	1.506759
C13	H29	1.091317
C13	H30	1.092617
C13	C15	1.506750
C14	H33	1.090855
C14	H31	1.089564
C14	H32	1.090471
C15	H34	1.090502
C15	H35	1.090488
C15	H36	1.090377

Solvation input


CPCM Dielectric	-0.01680695Eh
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	-2042.19920671	Eh
Nuclear Repulsion	1723.94106850	Eh
Electronic Energy	-3766.14027522	Eh
One Electron Energy	-6243.72272149	Eh
Two Electron Energy	2477.58244627	Eh
Potential Energy	-4079.16770101	Eh
Kinetic Energy	2036.96849429	Eh
Virial Ratio	2.00256789
Dispersion correction	-0.017996895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85750	-7.35194	0.50556
y	-8.38133	8.78259	0.40126
z	9.09181	-8.07150	1.02031
μ [Debye]			3.06878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19920671	Eh
Final Single Point Energy	-2042.21720361
CPCM Dielectric	-0.01680695	Eh
Nuclear Repulsion	1723.9410685	Eh
Dispersion correction	-0.017996895	Eh

Report data

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