Terbufos_CONF523_octanol

Title:	Terbufos_CONF523_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391280
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_CONF523_octanol
S	1.514960	-1.521765	0.051267
S	-0.178339	0.158219	1.849009
S	0.020761	2.082961	-0.987974
P	-1.078197	0.983565	0.140696
O	-1.744591	-0.210147	-0.686498
O	-2.276995	1.709325	0.921985
C	3.227772	-1.456247	-0.632676
C	3.448090	-0.174764	-1.424010
C	4.257343	-1.592372	0.480107
C	3.300617	-2.661779	-1.565356
C	1.496710	-0.144758	1.220968
C	-2.687098	-1.136896	-0.106895
C	-3.018328	2.798063	0.332636
C	-2.158050	-2.544503	-0.202169
C	-3.844949	2.383830	-0.860366
H	3.388479	0.715574	-0.797248
H	4.445214	-0.185022	-1.872230
H	2.719918	-0.070227	-2.228229
H	5.262517	-1.637898	0.052703
H	4.100159	-2.501173	1.062080
H	4.238664	-0.743012	1.165011
H	2.562207	-2.600302	-2.366937
H	4.287879	-2.704369	-2.030382
H	3.146154	-3.600554	-1.030860
H	2.084809	-0.363257	2.113191
H	1.873723	0.774768	0.773530
H	-2.910336	-0.880369	0.931056
H	-3.612789	-1.026724	-0.672703
H	-3.655938	3.161039	1.137181
H	-2.324080	3.598282	0.067953
H	-1.271453	-2.683557	0.415865
H	-2.925180	-3.236554	0.147659
H	-1.910648	-2.811978	-1.229763
H	-4.519328	1.561978	-0.618604
H	-4.454932	3.232489	-1.173209
H	-3.228902	2.096253	-1.712809

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	1.845480
S1	C11	1.806843
S2	P4	2.099827
S2	C11	1.814392
S3	P4	1.921009
P4	O6	1.604449
P4	O5	1.597898
O5	C12	1.443303
O6	C13	1.443003
C7	C8	1.522152
C7	C10	1.525944
C7	C9	1.522114
C8	H17	1.093281
C8	H16	1.090452
C8	H18	1.089922
C9	H19	1.093216
C9	H20	1.090559
C9	H21	1.091263
C10	H23	1.092131
C10	H22	1.091586
C10	H24	1.091258
C11	H26	1.089893
C11	H25	1.090717
C12	H27	1.092238
C12	H28	1.090495
C12	C14	1.506760
C13	H30	1.091965
C13	H29	1.088848
C13	C15	1.509353
C14	H33	1.090275
C14	H31	1.089659
C14	H32	1.090781
C15	H36	1.090355
C15	H35	1.090950
C15	H34	1.090264

Solvation input


CPCM Dielectric	-0.01849879Eh
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	-2042.19800855	Eh
Nuclear Repulsion	1718.50449979	Eh
Electronic Energy	-3760.70250834	Eh
One Electron Energy	-6232.81608177	Eh
Two Electron Energy	2472.11357343	Eh
Potential Energy	-4079.14197328	Eh
Kinetic Energy	2036.94396473	Eh
Virial Ratio	2.00257938
Dispersion correction	-0.018132004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61576	-8.05401	-0.43825
y	-11.02322	10.49808	-0.52515
z	-7.28984	7.79564	0.50580
μ [Debye]			2.16229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19800855	Eh
Final Single Point Energy	-2042.21614055
CPCM Dielectric	-0.01849879	Eh
Nuclear Repulsion	1718.50449979	Eh
Dispersion correction	-0.018132004	Eh

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