Terbufos_CONF81_gas

Title:	Terbufos_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391558
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_CONF81_gas
S	2.964455	-0.034108	1.000319
S	-0.020694	0.321755	1.130615
S	-0.658584	0.323260	-2.213560
P	-1.353293	0.655098	-0.455164
O	-2.597214	-0.235987	0.030606
O	-1.924130	2.136159	-0.302842
C	3.100475	-1.414506	-0.213968
C	1.828270	-2.250055	-0.265866
C	3.446052	-0.877883	-1.597408
C	4.257766	-2.250304	0.330184
C	1.560506	0.919493	0.420202
C	-2.731971	-1.627793	-0.285395
C	-2.507088	2.654738	0.898908
C	-2.272291	-2.507927	0.854788
C	-4.017182	2.603174	0.850038
H	1.998488	-3.129380	-0.892507
H	1.532890	-2.590913	0.726211
H	0.995680	-1.698924	-0.702842
H	2.639767	-0.274831	-2.016733
H	3.606538	-1.710486	-2.286742
H	4.353511	-0.275038	-1.576389
H	4.035100	-2.647429	1.321175
H	4.440903	-3.095675	-0.335601
H	5.180674	-1.671987	0.393613
H	1.717222	1.948261	0.737603
H	1.484470	0.905364	-0.667732
H	-3.792076	-1.779433	-0.489639
H	-2.183563	-1.852368	-1.203611
H	-2.121059	2.126247	1.775139
H	-2.161001	3.686336	0.968496
H	-2.473310	-3.550975	0.608520
H	-1.203465	-2.406761	1.038146
H	-2.803013	-2.274568	1.777348
H	-4.400025	3.119340	-0.029518
H	-4.385551	1.579538	0.838226
H	-4.424139	3.098600	1.732125

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	1.843500
S1	C11	1.793590
S2	C11	1.833622
S2	P4	2.098007
S3	P4	1.919556
P4	O6	1.594553
P4	O5	1.605411
O5	C12	1.433576
O6	C13	1.432818
C7	C9	1.523579
C7	C8	1.522938
C7	C10	1.527738
C8	H17	1.089794
C8	H18	1.089908
C8	H16	1.093099
C9	H21	1.089654
C9	H19	1.090688
C9	H20	1.092779
C10	H24	1.090978
C10	H22	1.090574
C10	H23	1.091541
C11	H25	1.087965
C11	H26	1.090679
C12	H28	1.092843
C12	H27	1.090199
C12	C14	1.511939
C13	H30	1.090327
C13	H29	1.093664
C13	C15	1.511764
C14	H32	1.089148
C14	H33	1.089605
C14	H31	1.090415
C15	H34	1.089319
C15	H35	1.087964
C15	H36	1.090476

Total SCF energy

	Value	Units
Total Energy	-2042.18019240	Eh
Nuclear Repulsion	1710.76608045	Eh
Electronic Energy	-3752.94627284	Eh
One Electron Energy	-6216.23208528	Eh
Two Electron Energy	2463.28581243	Eh
Potential Energy	-4079.17618577	Eh
Kinetic Energy	2036.99599337	Eh
Virial Ratio	2.00254502
Dispersion correction	-0.018516714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.43891	-3.98776	-0.54885
y	-12.33764	11.96394	-0.37370
z	2.49962	-1.84371	0.65590
μ [Debye]			2.37232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1801924	Eh
Final Single Point Energy	-2042.19870911
Nuclear Repulsion	1710.76608045	Eh
Dispersion correction	-0.018516714	Eh

Report data

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