Terbufos_CONF520_gas

Title:	Terbufos_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391614
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_CONF520_gas
S	2.126004	0.420109	0.628339
S	-0.351451	-0.877862	1.600876
S	-0.982798	-0.624575	-1.759363
P	-1.537895	-0.159550	0.024502
O	-2.923237	-0.743250	0.559539
O	-1.782503	1.403821	0.272830
C	3.487479	0.026304	-0.546052
C	4.332924	1.298124	-0.572893
C	4.318300	-1.142142	-0.029649
C	2.936771	-0.264144	-1.936056
C	1.224364	-1.142129	0.751584
C	-4.116148	-0.590403	-0.227345
C	-0.893012	2.420532	-0.207572
C	-4.460209	-1.887462	-0.921957
C	-0.372486	3.226039	0.959118
H	5.169518	1.168630	-1.262337
H	3.754189	2.158045	-0.913098
H	4.742145	1.530291	0.410981
H	3.743944	-2.068763	0.007445
H	4.705977	-0.942494	0.969341
H	5.167381	-1.319419	-0.693972
H	3.760410	-0.437486	-2.633286
H	2.302881	-1.150617	-1.955861
H	2.342380	0.568505	-2.309608
H	1.028571	-1.576831	-0.229242
H	1.759283	-1.866680	1.365520
H	-4.898850	-0.293289	0.471044
H	-4.004222	0.217316	-0.955647
H	-0.069141	1.977544	-0.771293
H	-1.466624	3.044382	-0.895084
H	-4.568839	-2.701338	-0.205662
H	-5.404764	-1.779497	-1.456093
H	-3.690048	-2.158313	-1.642962
H	0.213395	2.603155	1.633433
H	0.274246	4.024297	0.593817
H	-1.185205	3.682434	1.523549

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	1.840622
S1	C11	1.807963
S2	P4	2.099661
S2	C11	1.809510
S3	P4	1.925242
P4	O6	1.601758
P4	O5	1.595664
O5	C12	1.437214
O6	C13	1.433765
C7	C8	1.527424
C7	C10	1.523073
C7	C9	1.523877
C8	H18	1.090583
C8	H17	1.090934
C8	H16	1.091784
C9	H19	1.090820
C9	H21	1.092562
C9	H20	1.090016
C10	H22	1.092959
C10	H24	1.089103
C10	H23	1.089974
C11	H26	1.089968
C11	H25	1.090560
C12	H27	1.090251
C12	C14	1.511035
C12	H28	1.093326
C13	H29	1.092146
C13	H30	1.091280
C13	C15	1.510283
C14	H33	1.089200
C14	H32	1.090478
C14	H31	1.089621
C15	H35	1.090377
C15	H34	1.089010
C15	H36	1.089675

Total SCF energy

	Value	Units
Total Energy	-2042.18016297	Eh
Nuclear Repulsion	1716.23974744	Eh
Electronic Energy	-3758.41991040	Eh
One Electron Energy	-6227.44718451	Eh
Two Electron Energy	2469.02727411	Eh
Potential Energy	-4079.17850487	Eh
Kinetic Energy	2036.99834190	Eh
Virial Ratio	2.00254385
Dispersion correction	-0.018100165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.51480	-14.20080	0.31400
y	4.63906	-4.39373	0.24533
z	-7.59451	7.39277	-0.20174
μ [Debye]			1.13526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18016297	Eh
Final Single Point Energy	-2042.19826313
Nuclear Repulsion	1716.23974744	Eh
Dispersion correction	-0.018100165	Eh

Report data

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