Terbufos_CONF461_gas

Title:	Terbufos_CONF461_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391641
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_CONF461_gas
S	3.130641	-0.117659	-0.624000
S	0.672455	1.446488	0.327179
S	-1.758385	0.103770	-1.663953
P	-1.242786	0.669871	0.105608
O	-1.318910	-0.442142	1.251813
O	-2.124694	1.833758	0.768672
C	2.651280	-1.751867	0.080812
C	3.957671	-2.544391	0.042164
C	2.177533	-1.611862	1.523132
C	1.598611	-2.437732	-0.777416
C	1.598260	0.695195	-1.069786
C	-2.466888	-1.299791	1.363025
C	-2.577973	2.948830	-0.010451
C	-2.128299	-2.694717	0.895165
C	-4.036488	2.784974	-0.368409
H	4.745891	-2.049069	0.611674
H	3.801242	-3.529136	0.486927
H	4.313929	-2.686140	-0.978411
H	1.256097	-1.039820	1.599851
H	2.929967	-1.119178	2.138268
H	1.989990	-2.602412	1.946720
H	0.636614	-1.924359	-0.748884
H	1.914988	-2.511156	-1.818280
H	1.427276	-3.450677	-0.405355
H	1.889194	1.516828	-1.722640
H	0.924190	0.058318	-1.642526
H	-2.746957	-1.290590	2.416627
H	-3.309519	-0.900166	0.793138
H	-2.418606	3.832660	0.607363
H	-1.970868	3.062268	-0.912524
H	-1.901030	-2.703749	-0.170069
H	-1.272845	-3.096410	1.438216
H	-2.977355	-3.357135	1.066553
H	-4.388450	3.669499	-0.899936
H	-4.184077	1.921469	-1.015817
H	-4.650718	2.663821	0.523603

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	1.843145
S1	C11	1.790991
S2	C11	1.836591
S2	P4	2.078551
S3	P4	1.928123
P4	O6	1.603761
P4	O5	1.598798
O5	C12	1.437283
O6	C13	1.433834
C7	C9	1.524574
C7	C8	1.528478
C7	C10	1.521538
C8	H17	1.091791
C8	H16	1.091319
C8	H18	1.090223
C9	H20	1.089627
C9	H19	1.087273
C9	H21	1.093521
C10	H22	1.090781
C10	H23	1.090359
C10	H24	1.092631
C11	H25	1.089010
C11	H26	1.089960
C12	H27	1.090230
C12	H28	1.092931
C12	C14	1.509753
C13	H29	1.090068
C13	C15	1.510711
C13	H30	1.093243
C14	H33	1.090444
C14	H31	1.089246
C14	H32	1.089983
C15	H34	1.090313
C15	H35	1.089294
C15	H36	1.089790

Total SCF energy

	Value	Units
Total Energy	-2042.18021700	Eh
Nuclear Repulsion	1720.45325062	Eh
Electronic Energy	-3762.63346762	Eh
One Electron Energy	-6235.63342450	Eh
Two Electron Energy	2472.99995688	Eh
Potential Energy	-4079.18486866	Eh
Kinetic Energy	2037.00465166	Eh
Virial Ratio	2.00254077
Dispersion correction	-0.019221509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26400	0.57938	-0.68462
y	-15.34243	15.09945	-0.24299
z	3.34678	-2.94771	0.39908
μ [Debye]			2.10680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.180217	Eh
Final Single Point Energy	-2042.19943851
Nuclear Repulsion	1720.45325062	Eh
Dispersion correction	-0.019221509	Eh

Report data

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