Terbufos_CONF521_octanol

Title:	Terbufos_CONF521_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391282
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_CONF521_octanol
S	1.554037	-1.556135	0.204353
S	-0.169708	0.278488	1.809747
S	-0.003209	2.009793	-1.149200
P	-1.086457	0.972951	0.053980
O	-1.738035	-0.273872	-0.702940
O	-2.290764	1.728731	0.797195
C	3.211745	-1.451698	-0.600575
C	3.221596	-0.350051	-1.650940
C	4.299748	-1.221001	0.438990
C	3.395296	-2.812799	-1.265149
C	1.505786	-0.048689	1.200149
C	-2.679358	-1.173726	-0.080145
C	-3.043600	2.775023	0.149629
C	-2.100991	-2.562392	0.021873
C	-3.860248	2.286802	-1.022335
H	4.187821	-0.333386	-2.161472
H	2.446939	-0.505476	-2.401336
H	3.069275	0.637221	-1.214204
H	5.281418	-1.261419	-0.038637
H	4.276797	-1.980260	1.220353
H	4.216670	-0.242147	0.912150
H	2.612471	-3.017727	-1.998111
H	4.351482	-2.836035	-1.792549
H	3.399185	-3.624547	-0.535705
H	2.110808	-0.143001	2.102083
H	1.853063	0.819828	0.639433
H	-2.986166	-0.810436	0.903056
H	-3.565885	-1.167693	-0.715258
H	-3.687192	3.171161	0.932089
H	-2.358631	3.568428	-0.154732
H	-1.255886	-2.598799	0.708769
H	-2.870048	-3.238050	0.398225
H	-1.774267	-2.934971	-0.949495
H	-3.236966	1.966598	-1.857142
H	-4.520995	1.467169	-0.740168
H	-4.483576	3.106730	-1.380307

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	C7	1.845755
S1	C11	1.807299
S2	P4	2.098911
S2	C11	1.812715
S3	P4	1.922527
P4	O6	1.604346
P4	O5	1.597513
O5	C12	1.443503
O6	C13	1.442508
C7	C9	1.522389
C7	C10	1.525761
C7	C8	1.522166
C8	H16	1.092937
C8	H18	1.090250
C8	H17	1.089653
C9	H21	1.090384
C9	H20	1.089738
C9	H19	1.092445
C10	H24	1.091347
C10	H23	1.092237
C10	H22	1.091808
C11	H26	1.090562
C11	H25	1.090152
C12	C14	1.507750
C12	H28	1.090566
C12	H27	1.092152
C13	H30	1.091471
C13	H29	1.087833
C13	C15	1.509561
C14	H31	1.089658
C14	H32	1.090689
C14	H33	1.090468
C15	H34	1.089915
C15	H36	1.090396
C15	H35	1.089956

Solvation input


CPCM Dielectric	-0.01822214Eh
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	-2042.19790329	Eh
Nuclear Repulsion	1720.08020533	Eh
Electronic Energy	-3762.27810862	Eh
One Electron Energy	-6235.93953809	Eh
Two Electron Energy	2473.66142947	Eh
Potential Energy	-4079.15220464	Eh
Kinetic Energy	2036.95430134	Eh
Virial Ratio	2.00257424
Dispersion correction	-0.018317385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45278	-7.93342	-0.48065
y	-10.99665	10.55560	-0.44105
z	-6.97671	7.45334	0.47663
μ [Debye]			2.05356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19790329	Eh
Final Single Point Energy	-2042.21622068
CPCM Dielectric	-0.01822214	Eh
Nuclear Repulsion	1720.08020533	Eh
Dispersion correction	-0.018317385	Eh

Report data

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