Terbufos_CONF555_gas

Title:	Terbufos_CONF555_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391601
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_CONF555_gas
S	1.684486	-1.068349	0.882861
S	0.044092	1.367332	1.225992
S	-0.739115	0.434960	-1.967483
P	-1.331449	0.591129	-0.143629
O	-1.861525	-0.723294	0.578786
O	-2.564973	1.588630	0.106941
C	3.022023	-1.629951	-0.248653
C	2.588827	-1.512616	-1.704208
C	4.305881	-0.849978	0.005971
C	3.219034	-3.098965	0.119087
C	1.584504	0.703061	0.541741
C	-2.468991	-1.803681	-0.144379
C	-2.566299	2.892189	-0.485626
C	-1.490892	-2.940282	-0.318864
C	-3.864195	3.575531	-0.129871
H	3.369390	-1.909660	-2.358208
H	1.671155	-2.068733	-1.890848
H	2.407866	-0.480727	-2.004147
H	4.609287	-0.915041	1.050896
H	4.201494	0.204890	-0.252162
H	5.116620	-1.249975	-0.607861
H	2.304245	-3.674510	-0.030613
H	3.993583	-3.537149	-0.513488
H	3.528199	-3.215974	1.158390
H	2.381807	1.260340	1.034201
H	1.609955	0.911472	-0.528481
H	-3.330027	-2.108431	0.450998
H	-2.837096	-1.461602	-1.114396
H	-1.711801	3.465728	-0.112531
H	-2.454393	2.799527	-1.568995
H	-1.102325	-3.276887	0.641302
H	-1.989787	-3.781060	-0.802261
H	-0.649905	-2.634814	-0.939293
H	-3.884974	4.570564	-0.574309
H	-4.721114	3.020055	-0.510466
H	-3.975468	3.686143	0.948441

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	1.806724
S1	C7	1.839762
S2	C11	1.811719
S2	P4	2.090566
S3	P4	1.923978
P4	O6	1.606043
P4	O5	1.590777
O5	C12	1.434998
O6	C13	1.431923
C7	C10	1.527105
C7	C8	1.523176
C7	C9	1.523641
C8	H16	1.092995
C8	H17	1.089138
C8	H18	1.089727
C9	H21	1.092742
C9	H20	1.090998
C9	H19	1.090026
C10	H24	1.090608
C10	H22	1.091101
C10	H23	1.091825
C11	H25	1.090307
C11	H26	1.090623
C12	C14	1.509631
C12	H27	1.090289
C12	H28	1.092452
C13	C15	1.509322
C13	H30	1.093068
C13	H29	1.094675
C14	H31	1.089131
C14	H32	1.090631
C14	H33	1.088808
C15	H36	1.089667
C15	H34	1.089976
C15	H35	1.089824

Total SCF energy

	Value	Units
Total Energy	-2042.18092736	Eh
Nuclear Repulsion	1720.94674272	Eh
Electronic Energy	-3763.12767008	Eh
One Electron Energy	-6236.95281646	Eh
Two Electron Energy	2473.82514639	Eh
Potential Energy	-4079.19498538	Eh
Kinetic Energy	2037.01405802	Eh
Virial Ratio	2.00253649
Dispersion correction	-0.017948451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38694	-10.17890	0.20804
y	-9.58617	9.62021	0.03404
z	-6.17597	5.99215	-0.18382
μ [Debye]			0.71093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18092736	Eh
Final Single Point Energy	-2042.19887581
Nuclear Repulsion	1720.94674272	Eh
Dispersion correction	-0.017948451	Eh

Report data

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