Terbufos_CONF175_gas

Title:	Terbufos_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391837
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_CONF175_gas
S	2.987425	0.418640	0.560986
S	0.027844	0.623334	1.079601
S	-1.096654	-0.619436	-1.883324
P	-1.561092	0.259959	-0.242117
O	-2.555802	-0.492991	0.767537
O	-2.342406	1.626065	-0.483941
C	3.144203	-1.288791	-0.116316
C	4.442167	-1.798060	0.507852
C	1.976844	-2.173097	0.301451
C	3.273282	-1.248507	-1.634021
C	1.408914	0.993091	-0.069437
C	-2.356768	-1.876278	1.090491
C	-2.698784	2.522535	0.578505
C	-3.264312	-2.756718	0.263369
C	-1.873890	3.784734	0.496215
H	4.649607	-2.806644	0.145707
H	5.293307	-1.168853	0.243010
H	4.374226	-1.840341	1.595371
H	1.043511	-1.864764	-0.170018
H	1.835216	-2.165570	1.381630
H	2.171896	-3.201755	-0.012148
H	2.364869	-0.880977	-2.113153
H	4.105423	-0.618201	-1.946274
H	3.446598	-2.256491	-2.018501
H	1.481151	2.072491	-0.188645
H	1.180321	0.557598	-1.043222
H	-1.309246	-2.158184	0.948370
H	-2.576346	-1.969124	2.154385
H	-3.760439	2.736362	0.451275
H	-2.577796	2.049675	1.555795
H	-3.148329	-3.795776	0.573085
H	-4.309922	-2.480813	0.395791
H	-3.017164	-2.687534	-0.794651
H	-2.209835	4.494044	1.253111
H	-0.820070	3.576246	0.678507
H	-1.972695	4.260727	-0.478690

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	1.843540
S1	C11	1.794192
S2	C11	1.834220
S2	P4	2.098499
S3	P4	1.919010
P4	O6	1.592224
P4	O5	1.604925
O5	C12	1.434363
O6	C13	1.435080
C7	C10	1.523717
C7	C9	1.522910
C7	C8	1.527629
C8	H18	1.090459
C8	H16	1.091523
C8	H17	1.091092
C9	H20	1.089450
C9	H19	1.090166
C9	H21	1.092944
C10	H23	1.089608
C10	H22	1.090807
C10	H24	1.092655
C11	H25	1.088363
C11	H26	1.090947
C12	H27	1.094062
C12	H28	1.090278
C12	C14	1.510941
C13	H30	1.092397
C13	H29	1.090422
C13	C15	1.510089
C14	H31	1.090421
C14	H33	1.088703
C14	H32	1.089477
C15	H36	1.089390
C15	H34	1.090354
C15	H35	1.089603

Total SCF energy

	Value	Units
Total Energy	-2042.18070372	Eh
Nuclear Repulsion	1708.50929103	Eh
Electronic Energy	-3750.68999476	Eh
One Electron Energy	-6211.66794926	Eh
Two Electron Energy	2460.97795451	Eh
Potential Energy	-4079.18093726	Eh
Kinetic Energy	2037.00023354	Eh
Virial Ratio	2.00254319
Dispersion correction	-0.018274648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.79148	-8.01339	-0.22191
y	-8.66658	8.58587	-0.08071
z	2.09694	-1.32025	0.77669
μ [Debye]			2.06341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18070372	Eh
Final Single Point Energy	-2042.19897837
Nuclear Repulsion	1708.50929103	Eh
Dispersion correction	-0.018274648	Eh

Report data

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