Terbufos_CONF517_gas

Title:	Terbufos_CONF517_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391617
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_CONF517_gas
S	1.580147	-1.565439	0.459228
S	-0.363878	0.327388	1.642953
S	-0.155157	1.474452	-1.551405
P	-1.317876	0.786710	-0.185494
O	-2.238175	-0.454766	-0.562331
O	-2.495397	1.727464	0.343175
C	3.190441	-1.451517	-0.424977
C	3.465711	-2.883934	-0.876224
C	3.080082	-0.535955	-1.636905
C	4.284308	-0.978556	0.524876
C	1.353260	0.101603	1.121567
C	-1.717680	-1.611905	-1.233788
C	-2.236419	3.086258	0.705791
C	-1.919967	-2.833942	-0.371186
C	-3.562247	3.776310	0.917583
H	3.540789	-3.565995	-0.028695
H	2.682743	-3.251181	-1.541302
H	4.409569	-2.922123	-1.423568
H	2.859940	0.495285	-1.361718
H	2.292037	-0.864347	-2.313195
H	4.024916	-0.532858	-2.186419
H	4.116979	0.044873	0.864056
H	4.353067	-1.620615	1.403070
H	5.252080	-0.992477	0.017746
H	1.951458	0.260754	2.018670
H	1.599919	0.865380	0.383287
H	-2.261611	-1.695773	-2.175438
H	-0.659687	-1.479404	-1.470671
H	-1.633527	3.110196	1.618303
H	-1.663602	3.575827	-0.086141
H	-1.566333	-3.717605	-0.903144
H	-1.357066	-2.755639	0.558052
H	-2.972018	-2.983973	-0.130422
H	-4.159187	3.773261	0.006429
H	-4.138551	3.298795	1.709245
H	-3.391273	4.813719	1.204678

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	1.840610
S1	C11	1.808093
S2	P4	2.112891
S2	C11	1.808697
S3	P4	1.921098
P4	O6	1.597205
P4	O5	1.590666
O5	C12	1.435528
O6	C13	1.429993
C7	C10	1.523961
C7	C8	1.526832
C7	C9	1.522893
C8	H16	1.090481
C8	H18	1.091747
C8	H17	1.090980
C9	H21	1.093017
C9	H19	1.089792
C9	H20	1.089139
C10	H22	1.091077
C10	H23	1.090042
C10	H24	1.092684
C11	H26	1.090529
C11	H25	1.089937
C12	H27	1.090688
C12	H28	1.092254
C12	C14	1.509429
C13	C15	1.509585
C13	H30	1.093139
C13	H29	1.093952
C14	H32	1.089253
C14	H33	1.089627
C14	H31	1.090365
C15	H36	1.089896
C15	H35	1.089438
C15	H34	1.089288

Total SCF energy

	Value	Units
Total Energy	-2042.18195695	Eh
Nuclear Repulsion	1713.49430826	Eh
Electronic Energy	-3755.67626521	Eh
One Electron Energy	-6221.85204837	Eh
Two Electron Energy	2466.17578316	Eh
Potential Energy	-4079.18911538	Eh
Kinetic Energy	2037.00715843	Eh
Virial Ratio	2.00254039
Dispersion correction	-0.017825727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39536	-12.77975	0.61561
y	-6.85152	6.82041	-0.03112
z	-2.75419	2.99595	0.24176
μ [Debye]			1.68295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18195695	Eh
Final Single Point Energy	-2042.19978268
Nuclear Repulsion	1713.49430826	Eh
Dispersion correction	-0.017825727	Eh

Report data

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