Terbufos_CONF24_gas

Title:	Terbufos_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391790
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_CONF24_gas
S	2.035380	-0.133437	-0.973652
S	-0.009614	-1.619740	0.826975
S	-1.531462	-0.061800	-1.770387
P	-1.237049	-0.080505	0.131276
O	-2.519426	-0.290388	1.068214
O	-0.619709	1.233439	0.792133
C	3.427324	0.001281	0.221040
C	4.058564	1.348967	-0.127466
C	2.941359	0.014456	1.664005
C	4.436517	-1.117332	-0.004910
C	1.200791	-1.666326	-0.544801
C	-3.519456	-1.261732	0.736186
C	-0.517964	2.474769	0.083151
C	-4.735321	-0.587048	0.145933
C	-1.836649	3.212600	0.035913
H	4.399746	1.381415	-1.163215
H	3.356153	2.169417	0.025412
H	4.923695	1.526049	0.514238
H	2.173435	0.770886	1.821107
H	3.780205	0.229180	2.331128
H	2.520234	-0.943670	1.965685
H	4.799476	-1.123803	-1.032110
H	5.294691	-0.989013	0.659000
H	4.014270	-2.099878	0.210061
H	0.673077	-1.978858	-1.444741
H	1.909420	-2.451844	-0.281491
H	-3.120418	-2.009463	0.045455
H	-3.764171	-1.772402	1.667832
H	0.231101	3.046454	0.630737
H	-0.133054	2.292998	-0.922038
H	-5.135136	0.166877	0.823012
H	-4.494195	-0.111913	-0.803308
H	-5.516790	-1.325605	-0.033207
H	-2.572185	2.669243	-0.556617
H	-2.241041	3.372259	1.034886
H	-1.691687	4.187972	-0.430120

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	1.839279
S1	C11	1.797276
S2	P4	2.088023
S2	C11	1.830033
S3	P4	1.924409
P4	O5	1.601997
P4	O6	1.595083
O5	C12	1.433113
O6	C13	1.433146
C7	C8	1.528456
C7	C9	1.522657
C7	C10	1.523423
C8	H18	1.091601
C8	H16	1.090978
C8	H17	1.090821
C9	H20	1.093079
C9	H19	1.089300
C9	H21	1.089203
C10	H24	1.090826
C10	H23	1.092568
C10	H22	1.089459
C11	H26	1.090195
C11	H25	1.089059
C12	C14	1.510604
C12	H28	1.090245
C12	H27	1.093363
C13	H29	1.089850
C13	H30	1.091605
C13	C15	1.511806
C14	H32	1.088556
C14	H33	1.090069
C14	H31	1.089353
C15	H36	1.090666
C15	H34	1.089652
C15	H35	1.089482

Total SCF energy

	Value	Units
Total Energy	-2042.17975056	Eh
Nuclear Repulsion	1740.21258711	Eh
Electronic Energy	-3782.39233767	Eh
One Electron Energy	-6275.57167517	Eh
Two Electron Energy	2493.17933750	Eh
Potential Energy	-4079.20258598	Eh
Kinetic Energy	2037.02283541	Eh
Virial Ratio	2.00253159
Dispersion correction	-0.018208829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71951	-9.33333	0.38618
y	7.32719	-7.30755	0.01963
z	4.45419	-3.84859	0.60560
μ [Debye]			1.82633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17975056	Eh
Final Single Point Energy	-2042.19795939
Nuclear Repulsion	1740.21258711	Eh
Dispersion correction	-0.018208829	Eh

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