Terbufos_CONF22_gas

Title:	Terbufos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391811
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_CONF22_gas
S	1.952022	-0.125201	-0.998596
S	-0.191338	-1.473112	0.811244
S	-1.708200	0.218464	-1.732747
P	-1.392545	0.101862	0.162793
O	-2.697903	-0.095405	1.075485
O	-0.704422	1.358578	0.868640
C	3.316866	-0.100011	0.234111
C	4.184117	1.066365	-0.240300
C	2.803207	0.176529	1.641450
C	4.120959	-1.392966	0.192020
C	0.968162	-1.571702	-0.601858
C	-3.875031	-0.756629	0.600114
C	-1.021422	2.695124	0.448384
C	-3.707538	-2.255505	0.488314
C	0.073015	3.253331	-0.430332
H	5.036914	1.186312	0.430457
H	4.569305	0.900911	-1.247198
H	3.627397	2.004809	-0.239845
H	3.648549	0.316900	2.320188
H	2.201222	-0.643913	2.027862
H	2.186029	1.073596	1.670286
H	3.544647	-2.246831	0.551411
H	4.468857	-1.614931	-0.816813
H	4.995578	-1.308612	0.841409
H	0.383025	-1.779506	-1.497258
H	1.587849	-2.444893	-0.398634
H	-4.646404	-0.506363	1.327989
H	-4.166887	-0.331869	-0.363090
H	-1.979728	2.721007	-0.076687
H	-1.131826	3.275721	1.364721
H	-2.993957	-2.522181	-0.290408
H	-3.371425	-2.693323	1.427668
H	-4.666278	-2.705628	0.229059
H	1.034290	3.249244	0.083207
H	0.170547	2.672657	-1.345785
H	-0.164082	4.283769	-0.698262

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	1.839293
S1	C11	1.793808
S2	P4	2.084210
S2	C11	1.830578
S3	P4	1.925177
P4	O6	1.597206
P4	O5	1.604955
O5	C12	1.431372
O6	C13	1.436475
C7	C8	1.528929
C7	C9	1.523458
C7	C10	1.523178
C8	H16	1.091588
C8	H17	1.090683
C8	H18	1.091153
C9	H19	1.093157
C9	H21	1.089252
C9	H20	1.088497
C10	H22	1.091047
C10	H24	1.092602
C10	H23	1.089975
C11	H25	1.089637
C11	H26	1.089851
C12	H27	1.089702
C12	C14	1.512343
C12	H28	1.092412
C13	H29	1.093032
C13	H30	1.090392
C13	C15	1.510473
C14	H31	1.089368
C14	H33	1.090416
C14	H32	1.089515
C15	H35	1.088462
C15	H36	1.090781
C15	H34	1.089857

Total SCF energy

	Value	Units
Total Energy	-2042.17906435	Eh
Nuclear Repulsion	1746.43185075	Eh
Electronic Energy	-3788.61091509	Eh
One Electron Energy	-6288.06786740	Eh
Two Electron Energy	2499.45695231	Eh
Potential Energy	-4079.19841067	Eh
Kinetic Energy	2037.01934632	Eh
Virial Ratio	2.00253297
Dispersion correction	-0.018803865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57563	-14.34989	0.22574
y	2.97356	-3.01549	-0.04193
z	4.39533	-3.74245	0.65288
μ [Debye]			1.75911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17906435	Eh
Final Single Point Energy	-2042.19786821
Nuclear Repulsion	1746.43185075	Eh
Dispersion correction	-0.018803865	Eh

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