Terbufos_CONF148_octanol

Title:	Terbufos_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391521
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_CONF148_octanol
S	2.189615	0.010044	-1.090594
S	0.116049	-1.694746	0.492353
S	-1.606957	0.008382	-1.900413
P	-1.276319	-0.234894	-0.016292
O	-2.520058	-0.700427	0.880069
O	-0.775251	1.038804	0.802078
C	3.466581	0.045669	0.241595
C	2.848136	0.420200	1.582692
C	4.210487	-1.277303	0.339050
C	4.420616	1.147803	-0.213148
C	1.302882	-1.535144	-0.891430
C	-3.422857	-1.733604	0.435375
C	-1.299141	2.364460	0.580089
C	-4.743158	-1.135815	0.020457
C	-0.198705	3.362687	0.830376
H	2.331539	1.379010	1.530802
H	2.136119	-0.327401	1.929424
H	3.633702	0.504264	2.338499
H	5.032228	-1.179426	1.052725
H	4.636204	-1.576493	-0.619579
H	3.575901	-2.087241	0.701469
H	4.921583	0.892627	-1.148030
H	3.905590	2.100742	-0.352878
H	5.189389	1.301725	0.547151
H	0.753710	-1.685374	-1.821126
H	1.978798	-2.382981	-0.780687
H	-2.982157	-2.306162	-0.384322
H	-3.544578	-2.412120	1.279684
H	-1.673547	2.452127	-0.441952
H	-2.137249	2.517836	1.262076
H	-5.188533	-0.553801	0.828005
H	-4.634095	-0.493832	-0.853339
H	-5.437991	-1.936867	-0.234940
H	0.624569	3.231058	0.128034
H	-0.594169	4.370253	0.697301
H	0.190225	3.290739	1.846483

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	1.845708
S1	C11	1.792643
S2	P4	2.080523
S2	C11	1.830000
S3	P4	1.928320
P4	O6	1.594712
P4	O5	1.602208
O5	C12	1.442308
O6	C13	1.442603
C7	C10	1.526982
C7	C8	1.523578
C7	C9	1.520904
C8	H18	1.093355
C8	H16	1.090358
C8	H17	1.089082
C9	H21	1.090893
C9	H19	1.092781
C9	H20	1.090742
C10	H24	1.092135
C10	H22	1.090911
C10	H23	1.092185
C11	H26	1.089933
C11	H25	1.090181
C12	H28	1.089981
C12	H27	1.092677
C12	C14	1.507549
C13	H29	1.091986
C13	C15	1.506672
C13	H30	1.091355
C14	H32	1.089751
C14	H33	1.090736
C14	H31	1.090520
C15	H34	1.090133
C15	H36	1.090374
C15	H35	1.090546

Solvation input


CPCM Dielectric	-0.01665833Eh
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	-2042.19950392	Eh
Nuclear Repulsion	1720.83018754	Eh
Electronic Energy	-3763.02969146	Eh
One Electron Energy	-6237.48087713	Eh
Two Electron Energy	2474.45118567	Eh
Potential Energy	-4079.16151538	Eh
Kinetic Energy	2036.96201146	Eh
Virial Ratio	2.00257123
Dispersion correction	-0.017892229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56853	-11.23956	0.32897
y	7.03234	-7.30758	-0.27525
z	7.86781	-6.78722	1.08060
μ [Debye]			2.95513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19950392	Eh
Final Single Point Energy	-2042.21739615
CPCM Dielectric	-0.01665833	Eh
Nuclear Repulsion	1720.83018754	Eh
Dispersion correction	-0.017892229	Eh

Report data

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