Terbufos_CONF371_gas

Title:	Terbufos_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391697
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_CONF371_gas
S	1.705780	-1.343290	-0.749623
S	0.729634	1.312892	0.499098
S	-1.477781	1.581073	-2.100783
P	-1.190137	1.036835	-0.287643
O	-1.560055	-0.506480	-0.086077
O	-1.970525	1.834697	0.868571
C	3.103020	-1.748626	0.377291
C	2.952384	-1.076881	1.735231
C	3.007633	-3.265266	0.531173
C	4.431393	-1.372649	-0.267729
C	1.682742	0.453039	-0.802957
C	-1.430233	-1.193353	1.161406
C	-3.159988	2.584461	0.587521
C	-1.581968	-2.671581	0.900943
C	-4.359497	1.694255	0.353650
H	3.740118	-1.425838	2.407481
H	3.039242	0.007905	1.673749
H	1.990114	-1.307190	2.191523
H	3.084243	-3.773729	-0.430971
H	2.066409	-3.560537	0.996644
H	3.821799	-3.625538	1.162883
H	4.522371	-0.296328	-0.423187
H	5.261279	-1.672172	0.377092
H	4.556422	-1.862576	-1.232806
H	2.691360	0.862770	-0.751080
H	1.269499	0.743089	-1.770652
H	-0.451772	-0.982519	1.600114
H	-2.195398	-0.835416	1.855171
H	-3.305896	3.217521	1.462220
H	-2.987226	3.231149	-0.275648
H	-1.503817	-3.217754	1.841631
H	-2.550129	-2.902509	0.458059
H	-0.800245	-3.026447	0.230725
H	-4.241016	1.096578	-0.549925
H	-4.530953	1.025006	1.196983
H	-5.250869	2.309635	0.227259

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	1.797268
S1	C7	1.840248
S2	C11	1.828417
S2	P4	2.093010
S3	P4	1.914787
P4	O6	1.606991
P4	O5	1.599778
O5	C12	1.429987
O6	C13	1.433861
C7	C10	1.523806
C7	C9	1.527408
C7	C8	1.522476
C8	H17	1.089993
C8	H18	1.089591
C8	H16	1.092802
C9	H20	1.090757
C9	H21	1.091659
C9	H19	1.090928
C10	H22	1.091289
C10	H24	1.089511
C10	H23	1.092803
C11	H26	1.091482
C11	H25	1.089900
C12	H27	1.092841
C12	H28	1.093118
C12	C14	1.508649
C13	C15	1.511947
C13	H29	1.089565
C13	H30	1.092297
C14	H32	1.089408
C14	H33	1.089134
C14	H31	1.090553
C15	H36	1.090510
C15	H34	1.089818
C15	H35	1.090184

Total SCF energy

	Value	Units
Total Energy	-2042.17994437	Eh
Nuclear Repulsion	1719.78801520	Eh
Electronic Energy	-3761.96795957	Eh
One Electron Energy	-6234.39320103	Eh
Two Electron Energy	2472.42524146	Eh
Potential Energy	-4079.19002139	Eh
Kinetic Energy	2037.01007701	Eh
Virial Ratio	2.00253797
Dispersion correction	-0.018504414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60677	-8.21056	0.39621
y	-16.45992	15.96075	-0.49917
z	12.11666	-10.73991	1.37675
μ [Debye]			3.85616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17994437	Eh
Final Single Point Energy	-2042.19844879
Nuclear Repulsion	1719.7880152	Eh
Dispersion correction	-0.018504414	Eh

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