Terbufos_CONF572_octanol

Title:	Terbufos_CONF572_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391251
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_CONF572_octanol
S	1.937234	-0.673006	1.293366
S	0.580217	0.468021	-1.238889
S	-2.505458	-0.255156	-2.122604
P	-1.375740	0.173553	-0.623774
O	-1.240710	-0.903389	0.542532
O	-1.791085	1.465065	0.235041
C	3.618372	-1.077817	0.655157
C	3.608141	-1.257731	-0.855825
C	4.618735	-0.006374	1.067121
C	3.955270	-2.401445	1.337028
C	1.450533	0.774548	0.351623
C	-2.332739	-1.753327	0.945653
C	-2.141935	2.711894	-0.391361
C	-3.430241	-1.008555	1.666194
C	-3.209873	3.379024	0.438397
H	4.588636	-1.606868	-1.189191
H	2.865423	-1.990774	-1.171599
H	3.409587	-0.323820	-1.383867
H	4.385844	0.966494	0.630065
H	5.620239	-0.278380	0.723443
H	4.656858	0.111594	2.150572
H	4.960573	-2.717046	1.050609
H	3.937088	-2.317157	2.425701
H	3.263717	-3.194297	1.046417
H	0.818063	1.396665	0.983413
H	2.314589	1.385659	0.092525
H	-2.724161	-2.276550	0.070587
H	-1.874397	-2.493953	1.598439
H	-1.245157	3.331768	-0.455740
H	-2.502514	2.536316	-1.407816
H	-4.150944	-1.732601	2.047264
H	-3.044506	-0.443279	2.514764
H	-3.970222	-0.329179	1.006856
H	-4.117778	2.774964	0.475543
H	-2.871852	3.563714	1.458781
H	-3.465452	4.340893	-0.008090

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	1.794205
S1	C7	1.843206
S2	C11	1.838787
S2	P4	2.071436
S3	P4	1.925239
P4	O6	1.605639
P4	O5	1.593206
O5	C12	1.441329
O6	C13	1.438770
C7	C8	1.521690
C7	C10	1.526578
C7	C9	1.522639
C8	H17	1.090273
C8	H16	1.092886
C8	H18	1.091074
C9	H20	1.093212
C9	H21	1.090521
C9	H19	1.091663
C10	H24	1.091474
C10	H22	1.091913
C10	H23	1.092082
C11	H26	1.089578
C11	H25	1.089131
C12	H27	1.092114
C12	H28	1.088455
C12	C14	1.509429
C13	H29	1.092062
C13	H30	1.092715
C13	C15	1.507996
C14	H33	1.089889
C14	H32	1.090137
C14	H31	1.090353
C15	H35	1.090666
C15	H34	1.091128
C15	H36	1.090809

Solvation input


CPCM Dielectric	-0.01903903Eh
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	-2042.20050837	Eh
Nuclear Repulsion	1690.11550722	Eh
Electronic Energy	-3732.31601559	Eh
One Electron Energy	-6175.68860966	Eh
Two Electron Energy	2443.37259407	Eh
Potential Energy	-4079.15319121	Eh
Kinetic Energy	2036.95268284	Eh
Virial Ratio	2.00257631
Dispersion correction	-0.017018595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.76260	-10.72611	1.03649
y	1.00600	-0.10412	0.90188
z	12.36171	-11.07215	1.28956
μ [Debye]			4.78956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20050837	Eh
Final Single Point Energy	-2042.21752696
CPCM Dielectric	-0.01903903	Eh
Nuclear Repulsion	1690.11550722	Eh
Dispersion correction	-0.017018595	Eh

Report data

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