Terbufos_CONF65_gas

Title:	Terbufos_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391576
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_CONF65_gas
S	2.246506	-0.092007	-1.045778
S	0.005176	-0.948082	0.936204
S	-1.696563	0.172485	-1.783100
P	-1.648439	0.087421	0.136893
O	-2.857869	-0.632219	0.897952
O	-1.729527	1.465666	0.932393
C	3.598514	-0.188340	0.206079
C	3.252945	0.629058	1.446597
C	3.915102	-1.628995	0.579664
C	4.795126	0.435691	-0.510941
C	1.028449	-1.304216	-0.532904
C	-3.248359	-1.960938	0.536499
C	-1.259215	2.706154	0.393943
C	-4.451669	-1.942626	-0.377869
C	0.230993	2.879919	0.572374
H	3.068161	1.672239	1.191038
H	2.365354	0.249146	1.950401
H	4.083601	0.598985	2.156766
H	4.817526	-1.658141	1.194294
H	4.092488	-2.244262	-0.303242
H	3.119015	-2.087334	1.167825
H	5.647808	0.485983	0.169364
H	5.090682	-0.147804	-1.382990
H	4.580125	1.453060	-0.842174
H	0.362706	-1.423492	-1.388634
H	1.489310	-2.270707	-0.335859
H	-2.415612	-2.497588	0.071638
H	-3.473883	-2.469743	1.473903
H	-1.535485	2.778257	-0.660767
H	-1.811062	3.472106	0.938177
H	-5.286500	-1.413648	0.080492
H	-4.217432	-1.464434	-1.327660
H	-4.771779	-2.965128	-0.581158
H	0.796252	2.162841	-0.023563
H	0.517708	3.881393	0.248958
H	0.522198	2.765688	1.616303

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	1.845089
S1	C11	1.793364
S2	P4	2.108461
S2	C11	1.825431
S3	P4	1.922479
P4	O5	1.599942
P4	O6	1.593410
O5	C12	1.431302
O6	C13	1.431758
C7	C9	1.521605
C7	C10	1.528206
C7	C8	1.525268
C8	H16	1.089808
C8	H18	1.093267
C8	H17	1.089022
C9	H19	1.092240
C9	H21	1.090762
C9	H20	1.090661
C10	H22	1.091976
C10	H24	1.091320
C10	H23	1.090087
C11	H26	1.088726
C11	H25	1.090740
C12	H27	1.094329
C12	H28	1.090170
C12	C14	1.511410
C13	C15	1.510878
C13	H30	1.089683
C13	H29	1.092674
C14	H32	1.088870
C14	H33	1.090554
C14	H31	1.089429
C15	H36	1.089788
C15	H35	1.090758
C15	H34	1.090348

Total SCF energy

	Value	Units
Total Energy	-2042.17924731	Eh
Nuclear Repulsion	1714.23674725	Eh
Electronic Energy	-3756.41599456	Eh
One Electron Energy	-6223.32016216	Eh
Two Electron Energy	2466.90416760	Eh
Potential Energy	-4079.18304628	Eh
Kinetic Energy	2037.00379897	Eh
Virial Ratio	2.00254072
Dispersion correction	-0.018257650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05470	-16.44638	0.60832
y	0.03741	-0.40639	-0.36898
z	4.64221	-4.01861	0.62360
μ [Debye]			2.40475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17924731	Eh
Final Single Point Energy	-2042.19750496
Nuclear Repulsion	1714.23674725	Eh
Dispersion correction	-0.018257650	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License