Terbufos_CONF610_gas

Title:	Terbufos_CONF610_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391583
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_CONF610_gas
S	2.062465	-1.170671	-0.673622
S	-0.240352	0.391589	-1.804291
S	-3.310992	0.396972	-0.710671
P	-1.487326	0.401349	-0.124511
O	-0.971513	-0.766951	0.829671
O	-0.997403	1.614460	0.801085
C	3.185828	-0.844529	0.748092
C	2.390490	-0.426452	1.978818
C	3.865822	-2.188409	0.998813
C	4.227572	0.205125	0.380459
C	1.416009	0.476179	-1.053375
C	-1.188327	-2.138566	0.463687
C	-1.618245	2.903699	0.735666
C	-2.357919	-2.712382	1.227945
C	-1.240888	3.680003	-0.505919
H	1.831126	0.496925	1.825470
H	1.674395	-1.194768	2.265778
H	3.067023	-0.258462	2.820497
H	4.442007	-2.515193	0.132742
H	3.139792	-2.966728	1.238025
H	4.550357	-2.103443	1.845090
H	3.779064	1.182551	0.197013
H	4.940569	0.328709	1.199216
H	4.783530	-0.083396	-0.511375
H	1.380226	1.103280	-0.163638
H	2.039513	0.979306	-1.792002
H	-1.343601	-2.230499	-0.615032
H	-0.257525	-2.654919	0.693591
H	-2.702380	2.788419	0.800744
H	-1.279372	3.418837	1.634017
H	-2.466923	-3.770553	0.987607
H	-2.208130	-2.626332	2.303863
H	-3.286209	-2.207456	0.964729
H	-1.663003	4.683322	-0.443232
H	-0.160045	3.776948	-0.607209
H	-1.631283	3.211885	-1.408457

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	1.841082
S1	C11	1.809484
S2	P4	2.092056
S2	C11	1.820594
S3	P4	1.915557
P4	O6	1.602620
P4	O5	1.594193
O5	C12	1.436064
O6	C13	1.432432
C7	C9	1.526848
C7	C8	1.523823
C7	C10	1.523863
C8	H18	1.092859
C8	H17	1.088783
C8	H16	1.090426
C9	H20	1.090927
C9	H19	1.090347
C9	H21	1.091784
C10	H22	1.090951
C10	H23	1.092703
C10	H24	1.089817
C11	H26	1.089708
C11	H25	1.089113
C12	H28	1.088976
C12	H27	1.093708
C12	C14	1.510397
C13	H30	1.089604
C13	H29	1.092187
C13	C15	1.512144
C14	H32	1.089698
C14	H33	1.089016
C14	H31	1.090582
C15	H35	1.089899
C15	H34	1.090303
C15	H36	1.089090

Total SCF energy

	Value	Units
Total Energy	-2042.17964858	Eh
Nuclear Repulsion	1731.31080098	Eh
Electronic Energy	-3773.49044956	Eh
One Electron Energy	-6257.29945936	Eh
Two Electron Energy	2483.80900979	Eh
Potential Energy	-4079.18721595	Eh
Kinetic Energy	2037.00756737	Eh
Virial Ratio	2.00253906
Dispersion correction	-0.019034022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.96755	-17.64607	1.32149
y	-0.97189	1.39548	0.42359
z	13.20901	-12.39057	0.81844
μ [Debye]			4.09505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17964858	Eh
Final Single Point Energy	-2042.19868261
Nuclear Repulsion	1731.31080098	Eh
Dispersion correction	-0.019034022	Eh

Report data

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