Terbufos_CONF270_gas

Title:	Terbufos_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391767
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_CONF270_gas
S	2.748641	-1.386350	0.897137
S	0.028414	-0.191662	1.411172
S	-0.978384	0.229712	-1.824230
P	-1.488495	0.156974	0.036983
O	-2.565863	-0.960951	0.416964
O	-2.169471	1.481440	0.630618
C	3.405665	-0.269734	-0.413589
C	2.748079	1.102891	-0.367605
C	4.889174	-0.156800	-0.068170
C	3.234645	-0.900017	-1.790404
C	0.993346	-1.490105	0.544572
C	-3.787252	-1.087632	-0.325527
C	-1.880502	2.795480	0.139413
C	-4.088711	-2.553788	-0.518342
C	-0.567364	3.336156	0.658164
H	2.805940	1.542779	0.627576
H	3.254563	1.772096	-1.068022
H	1.700013	1.060101	-0.663723
H	5.386311	0.481936	-0.800752
H	5.383740	-1.129094	-0.085315
H	5.040091	0.285640	0.917217
H	2.185152	-0.984486	-2.075420
H	3.715396	-0.273478	-2.545783
H	3.685654	-1.890843	-1.834469
H	0.794968	-1.424160	-0.525814
H	0.649557	-2.460624	0.896015
H	-4.577213	-0.590963	0.241556
H	-3.700743	-0.587955	-1.294258
H	-1.890371	2.787267	-0.953019
H	-2.713232	3.410093	0.480377
H	-5.042616	-2.668164	-1.033692
H	-3.319455	-3.034263	-1.121867
H	-4.157468	-3.075339	0.435737
H	-0.456652	4.374623	0.344167
H	-0.524112	3.306790	1.746344
H	0.282944	2.779814	0.265914

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	1.793357
S1	C7	1.842964
S2	P4	2.076284
S2	C11	1.835223
S3	P4	1.931222
P4	O6	1.603228
P4	O5	1.598394
O5	C12	1.434968
O6	C13	1.432301
C7	C8	1.522706
C7	C9	1.527373
C7	C10	1.523852
C8	H16	1.089603
C8	H17	1.093136
C8	H18	1.089935
C9	H21	1.090650
C9	H19	1.091698
C9	H20	1.090984
C10	H23	1.092827
C10	H24	1.089535
C10	H22	1.090782
C11	H26	1.087939
C11	H25	1.090609
C12	H27	1.091926
C12	H28	1.093435
C12	C14	1.509195
C13	H30	1.089699
C13	H29	1.092507
C13	C15	1.511875
C14	H31	1.090230
C14	H32	1.089428
C14	H33	1.089500
C15	H36	1.089220
C15	H35	1.089435
C15	H34	1.090534

Total SCF energy

	Value	Units
Total Energy	-2042.18207961	Eh
Nuclear Repulsion	1704.60978248	Eh
Electronic Energy	-3746.79186209	Eh
One Electron Energy	-6204.02713035	Eh
Two Electron Energy	2457.23526826	Eh
Potential Energy	-4079.18793403	Eh
Kinetic Energy	2037.00585442	Eh
Virial Ratio	2.00254109
Dispersion correction	-0.018155655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93827	-9.39290	-0.45462
y	4.46583	-4.02117	0.44467
z	-7.55478	7.32763	-0.22715
μ [Debye]			1.71643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18207961	Eh
Final Single Point Energy	-2042.20023527
Nuclear Repulsion	1704.60978248	Eh
Dispersion correction	-0.018155655	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License