Terbufos_CONF291_gas

Title:	Terbufos_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391750
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_CONF291_gas
S	2.623108	-1.599093	0.720997
S	-0.190063	-0.553772	0.976116
S	-0.577113	0.650640	-2.180500
P	-1.436552	0.235368	-0.517508
O	-2.680190	-0.745062	-0.695284
O	-2.101453	1.446918	0.303698
C	3.488590	-0.163077	-0.047346
C	3.651297	-0.378152	-1.546652
C	2.762011	1.145640	0.231609
C	4.854794	-0.167863	0.635562
C	0.984312	-1.560804	-0.008434
C	-3.470036	-1.230032	0.399231
C	-1.363438	2.644705	0.568155
C	-4.790382	-0.500340	0.482920
C	-2.242096	3.565494	1.379125
H	4.244954	0.433397	-1.974601
H	4.156988	-1.318790	-1.762746
H	2.693027	-0.374801	-2.067551
H	2.582469	1.284429	1.297287
H	1.804762	1.197594	-0.287099
H	3.369306	1.981494	-0.125459
H	4.766878	-0.019033	1.712270
H	5.390337	-1.102631	0.462992
H	5.466086	0.642854	0.234766
H	1.004184	-1.175965	-1.028659
H	0.620075	-2.585586	-0.036809
H	-3.625820	-2.291578	0.204287
H	-2.918566	-1.154830	1.340308
H	-0.447753	2.401627	1.115400
H	-1.072866	3.105684	-0.378646
H	-5.396934	-0.939711	1.275582
H	-4.650267	0.554631	0.710638
H	-5.346931	-0.582836	-0.449588
H	-3.153281	3.819829	0.839187
H	-2.518053	3.115288	2.332037
H	-1.706008	4.490929	1.588137

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	C11	1.794210
S1	C7	1.844330
S2	C11	1.833742
S2	P4	2.099378
S3	P4	1.917454
P4	O5	1.593575
P4	O6	1.607584
O5	C12	1.434230
O6	C13	1.431537
C7	C10	1.527383
C7	C9	1.522653
C7	C8	1.523368
C8	H17	1.089596
C8	H18	1.090701
C8	H16	1.092786
C9	H19	1.089572
C9	H21	1.093141
C9	H20	1.089992
C10	H22	1.090495
C10	H24	1.091594
C10	H23	1.091044
C11	H26	1.087958
C11	H25	1.090576
C12	H28	1.093344
C12	C14	1.510883
C12	H27	1.090482
C13	H29	1.094095
C13	H30	1.092413
C13	C15	1.509160
C14	H32	1.088325
C14	H31	1.090534
C14	H33	1.089093
C15	H36	1.089728
C15	H35	1.089440
C15	H34	1.089255

Total SCF energy

	Value	Units
Total Energy	-2042.18183151	Eh
Nuclear Repulsion	1695.36224243	Eh
Electronic Energy	-3737.54407394	Eh
One Electron Energy	-6185.37457875	Eh
Two Electron Energy	2447.83050481	Eh
Potential Energy	-4079.17625080	Eh
Kinetic Energy	2036.99441929	Eh
Virial Ratio	2.00254660
Dispersion correction	-0.017777815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72359	-7.02626	-0.30266
y	9.17011	-8.77291	0.39721
z	5.65700	-4.79958	0.85742
μ [Debye]			2.52208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18183151	Eh
Final Single Point Energy	-2042.19960933
Nuclear Repulsion	1695.36224243	Eh
Dispersion correction	-0.017777815	Eh

Report data

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