Terbufos_CONF16_gas

Title:	Terbufos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391844
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_CONF16_gas
S	2.084515	0.287672	-1.082107
S	-0.009211	-1.571821	0.263978
S	-1.946913	0.463681	-1.663409
P	-1.374687	-0.007355	0.112813
O	-2.515473	-0.522054	1.117690
O	-0.681265	1.143329	0.973203
C	3.287182	-0.002594	0.286465
C	3.748795	-1.451782	0.327244
C	4.463445	0.909159	-0.061880
C	2.690540	0.415022	1.626149
C	1.073251	-1.191133	-1.156610
C	-3.725234	-1.137882	0.661955
C	-1.130124	2.504795	0.884350
C	-3.522006	-2.565151	0.206148
C	-0.188369	3.322044	0.033277
H	2.953926	-2.128121	0.644060
H	4.125345	-1.783699	-0.641290
H	4.559203	-1.555594	1.052198
H	4.150453	1.950314	-0.158608
H	4.939853	0.611878	-0.995946
H	5.210839	0.865161	0.733080
H	3.437642	0.300556	2.416206
H	2.376618	1.458210	1.607292
H	1.822681	-0.185090	1.890697
H	0.444957	-1.070470	-2.040377
H	1.675788	-2.088103	-1.296352
H	-4.398142	-1.095994	1.518051
H	-4.159886	-0.537931	-0.140982
H	-2.145413	2.553380	0.482659
H	-1.162588	2.873209	1.910105
H	-4.490191	-3.009242	-0.027279
H	-2.908507	-2.614872	-0.692916
H	-3.050926	-3.170610	0.979700
H	0.828452	3.285336	0.422324
H	-0.174862	2.957233	-0.992129
H	-0.513638	4.363083	0.025039

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	1.844899
S1	C11	1.793062
S2	P4	2.082049
S2	C11	1.826121
S3	P4	1.924651
P4	O6	1.595362
P4	O5	1.605019
O5	C12	1.431943
O6	C13	1.436300
C7	C8	1.521478
C7	C9	1.528474
C7	C10	1.524840
C8	H16	1.090699
C8	H18	1.092290
C8	H17	1.090879
C9	H21	1.092014
C9	H20	1.089871
C9	H19	1.091478
C10	H22	1.093368
C10	H23	1.089561
C10	H24	1.087796
C11	H25	1.091035
C11	H26	1.089557
C12	H27	1.089706
C12	C14	1.512005
C12	H28	1.092507
C13	H29	1.092945
C13	H30	1.090393
C13	C15	1.509677
C14	H32	1.089573
C14	H31	1.090453
C14	H33	1.089440
C15	H35	1.088452
C15	H36	1.090702
C15	H34	1.089325

Total SCF energy

	Value	Units
Total Energy	-2042.17960891	Eh
Nuclear Repulsion	1745.50259711	Eh
Electronic Energy	-3787.68220602	Eh
One Electron Energy	-6286.12190006	Eh
Two Electron Energy	2498.43969403	Eh
Potential Energy	-4079.20238583	Eh
Kinetic Energy	2037.02277692	Eh
Virial Ratio	2.00253155
Dispersion correction	-0.018975493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57263	-13.40508	0.16755
y	2.21823	-2.41449	-0.19626
z	6.42310	-5.70740	0.71570
μ [Debye]			1.93381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17960891	Eh
Final Single Point Energy	-2042.19858441
Nuclear Repulsion	1745.50259711	Eh
Dispersion correction	-0.018975493	Eh

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