Terbufos_CONF445_gas

Title:	Terbufos_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391650
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_CONF445_gas
S	3.083272	0.315195	0.671547
S	0.124156	0.085476	1.198383
S	-1.228179	0.245309	-1.940453
P	-1.507724	0.435501	-0.041200
O	-2.609864	-0.535314	0.602676
O	-1.995156	1.875145	0.454324
C	3.216146	-1.326896	-0.165393
C	2.564218	-1.311771	-1.539831
C	4.724015	-1.535259	-0.300913
C	2.620089	-2.426141	0.708294
C	1.452326	0.930764	0.258682
C	-2.892091	-1.834042	0.067827
C	-3.007560	2.611895	-0.244445
C	-1.785096	-2.833194	0.320651
C	-2.718548	4.085708	-0.094034
H	2.774501	-2.254514	-2.050417
H	1.479038	-1.212849	-1.487856
H	2.951732	-0.503968	-2.161629
H	5.175230	-0.787862	-0.953504
H	4.921701	-2.521663	-0.725478
H	5.227823	-1.489329	0.666320
H	2.792741	-3.402338	0.247402
H	3.076978	-2.435709	1.697675
H	1.546090	-2.301673	0.836136
H	1.456465	1.985050	0.531403
H	1.239746	0.853735	-0.807589
H	-3.811929	-2.142733	0.563511
H	-3.093850	-1.749880	-1.002455
H	-3.016416	2.328864	-1.300258
H	-3.978670	2.354566	0.184088
H	-2.111969	-3.820736	-0.006399
H	-0.882165	-2.583244	-0.236022
H	-1.532340	-2.894858	1.378799
H	-2.693163	4.384060	0.953457
H	-1.764849	4.347054	-0.551284
H	-3.498279	4.664203	-0.589521

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	1.847860
S1	C11	1.791471
S2	C11	1.833463
S2	P4	2.078970
S3	P4	1.929114
P4	O6	1.598658
P4	O5	1.603674
O5	C12	1.432623
O6	C13	1.433890
C7	C8	1.521288
C7	C9	1.528218
C7	C10	1.525435
C8	H18	1.090571
C8	H17	1.090918
C8	H16	1.092557
C9	H21	1.091546
C9	H20	1.091938
C9	H19	1.089987
C10	H23	1.089823
C10	H24	1.088719
C10	H22	1.093248
C11	H26	1.089981
C11	H25	1.088996
C12	C14	1.512502
C12	H27	1.089539
C12	H28	1.092380
C13	C15	1.509396
C13	H29	1.093127
C13	H30	1.092206
C14	H33	1.089663
C14	H31	1.090434
C14	H32	1.089791
C15	H34	1.089447
C15	H35	1.089459
C15	H36	1.090020

Total SCF energy

	Value	Units
Total Energy	-2042.18139770	Eh
Nuclear Repulsion	1699.82114813	Eh
Electronic Energy	-3742.00254584	Eh
One Electron Energy	-6194.39774360	Eh
Two Electron Energy	2452.39519776	Eh
Potential Energy	-4079.18562655	Eh
Kinetic Energy	2037.00422885	Eh
Virial Ratio	2.00254156
Dispersion correction	-0.017822050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.12476	-7.67096	-0.54620
y	-9.17768	8.86130	-0.31639
z	-4.24315	4.14298	-0.10018
μ [Debye]			1.62450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1813977	Eh
Final Single Point Energy	-2042.19921975
Nuclear Repulsion	1699.82114813	Eh
Dispersion correction	-0.017822050	Eh

Report data

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