Terbufos_CONF394_gas

Title:	Terbufos_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391682
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_CONF394_gas
S	1.651531	-1.135511	1.104993
S	0.413979	0.949355	-0.814835
S	-2.683197	0.881889	-1.889191
P	-1.590629	0.607977	-0.343024
O	-1.619263	-0.817837	0.378217
O	-1.906638	1.482998	0.962257
C	3.304624	-1.334112	0.319394
C	3.582309	-2.832150	0.430211
C	3.289469	-0.912850	-1.144198
C	4.355914	-0.551910	1.097503
C	1.227848	0.582126	0.785942
C	-1.443265	-2.008055	-0.400216
C	-2.486705	2.788053	0.858526
C	-1.533870	-3.192418	0.529317
C	-1.518836	3.829566	0.340845
H	4.570175	-3.054330	0.022207
H	3.568820	-3.169425	1.467690
H	2.850305	-3.416938	-0.127553
H	3.144288	0.161076	-1.265905
H	2.501682	-1.419163	-1.700910
H	4.248249	-1.159246	-1.607142
H	4.390572	-0.863143	2.140767
H	5.344273	-0.712028	0.660399
H	4.168767	0.522851	1.074280
H	0.582211	0.913746	1.597709
H	2.118210	1.209694	0.819227
H	-2.215419	-2.049582	-1.172735
H	-0.467181	-1.980699	-0.891989
H	-3.373945	2.741425	0.223330
H	-2.809062	3.027863	1.871231
H	-0.745283	-3.161316	1.279889
H	-2.498046	-3.227954	1.035342
H	-1.420465	-4.112695	-0.043686
H	-1.248375	3.648060	-0.698478
H	-1.988050	4.812239	0.394578
H	-0.605118	3.860658	0.934019

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	1.841012
S1	C11	1.797659
S2	C11	1.832956
S2	P4	2.087486
S3	P4	1.912947
P4	O5	1.598110
P4	O6	1.602898
O5	C12	1.433022
O6	C13	1.431924
C7	C9	1.523087
C7	C8	1.527582
C7	C10	1.523976
C8	H17	1.091008
C8	H18	1.090370
C8	H16	1.091655
C9	H19	1.090508
C9	H21	1.092834
C9	H20	1.089445
C10	H24	1.091180
C10	H22	1.089251
C10	H23	1.092498
C11	H26	1.089814
C11	H25	1.088937
C12	H28	1.093311
C12	H27	1.093038
C12	C14	1.508296
C13	H30	1.089493
C13	C15	1.513114
C13	H29	1.092173
C14	H33	1.090001
C14	H31	1.089126
C14	H32	1.089477
C15	H34	1.089168
C15	H35	1.090273
C15	H36	1.089818

Total SCF energy

	Value	Units
Total Energy	-2042.18248331	Eh
Nuclear Repulsion	1717.52449877	Eh
Electronic Energy	-3759.70698208	Eh
One Electron Energy	-6229.78031679	Eh
Two Electron Energy	2470.07333471	Eh
Potential Energy	-4079.19536825	Eh
Kinetic Energy	2037.01288494	Eh
Virial Ratio	2.00253783
Dispersion correction	-0.018160476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.24546	-19.00166	1.24379
y	-7.56667	7.54932	-0.01735
z	6.04856	-5.36496	0.68361
μ [Debye]			3.60778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18248331	Eh
Final Single Point Energy	-2042.20064378
Nuclear Repulsion	1717.52449877	Eh
Dispersion correction	-0.018160476	Eh

Report data

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