Terbufos_CONF278_octanol

Title:	Terbufos_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391424
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_CONF278_octanol
S	2.124573	-0.078031	-1.070165
S	-0.044005	-1.570400	0.602788
S	-1.638297	0.190580	-1.852307
P	-1.314342	-0.021160	0.037632
O	-2.604190	-0.328970	0.938138
O	-0.710251	1.231950	0.817661
C	3.392961	-0.037337	0.271454
C	4.453741	0.919451	-0.267923
C	2.799355	0.522280	1.558211
C	4.002516	-1.410085	0.508120
C	1.147744	-1.554065	-0.786377
C	-3.591247	-1.310067	0.572042
C	-1.223493	2.565544	0.598669
C	-4.958575	-0.773333	0.909126
C	-0.272816	3.366462	-0.253342
H	4.921271	0.537149	-1.176358
H	4.039896	1.905892	-0.487599
H	5.237522	1.054584	0.480608
H	3.576878	0.594535	2.323491
H	2.005893	-0.111547	1.951900
H	2.388993	1.520956	1.405953
H	4.379914	-1.853650	-0.414212
H	4.841991	-1.318704	1.201514
H	3.294903	-2.106375	0.960298
H	0.590159	-1.722148	-1.707964
H	1.772680	-2.432760	-0.627658
H	-3.521474	-1.539894	-0.493793
H	-3.378531	-2.224938	1.127965
H	-2.217439	2.531222	0.146345
H	-1.331211	3.004881	1.590254
H	-5.035469	-0.501223	1.962408
H	-5.205311	0.099558	0.304038
H	-5.705585	-1.542349	0.709449
H	-0.182851	2.945942	-1.254522
H	-0.647474	4.386659	-0.347257
H	0.720382	3.415065	0.194537

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	1.846728
S1	C11	1.792598
S2	P4	2.081658
S2	C11	1.830386
S3	P4	1.929158
P4	O5	1.602924
P4	O6	1.594884
O5	C12	1.439048
O6	C13	1.445631
C7	C8	1.526966
C7	C9	1.523576
C7	C10	1.520528
C8	H18	1.092187
C8	H16	1.090868
C8	H17	1.092058
C9	H19	1.093351
C9	H21	1.090382
C9	H20	1.089178
C10	H24	1.090872
C10	H23	1.092641
C10	H22	1.090814
C11	H25	1.090172
C11	H26	1.089881
C12	H27	1.092563
C12	H28	1.091461
C12	C14	1.507082
C13	H29	1.092567
C13	H30	1.089890
C13	C15	1.507043
C14	H32	1.090389
C14	H33	1.090541
C14	H31	1.090578
C15	H34	1.089629
C15	H35	1.090867
C15	H36	1.090596

Solvation input


CPCM Dielectric	-0.01682318Eh
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	-2042.19910169	Eh
Nuclear Repulsion	1723.50800720	Eh
Electronic Energy	-3765.70710889	Eh
One Electron Energy	-6242.86790980	Eh
Two Electron Energy	2477.16080091	Eh
Potential Energy	-4079.15700320	Eh
Kinetic Energy	2036.95790151	Eh
Virial Ratio	2.00257305
Dispersion correction	-0.018027087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99689	-10.72553	0.27136
y	6.22602	-6.49504	-0.26903
z	7.41362	-6.26255	1.15107
μ [Debye]			3.08278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19910169	Eh
Final Single Point Energy	-2042.21712878
CPCM Dielectric	-0.01682318	Eh
Nuclear Repulsion	1723.5080072	Eh
Dispersion correction	-0.018027087	Eh

Report data

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