Terbufos_CONF411_gas

Title:	Terbufos_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391671
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_CONF411_gas
S	2.490456	-1.784403	-0.277615
S	-0.026525	-0.740512	1.025529
S	-1.466466	0.955728	-1.549005
P	-1.625313	0.406618	0.290757
O	-2.973261	-0.353700	0.687048
O	-1.713153	1.537228	1.416779
C	3.354405	-0.153189	-0.340710
C	3.359878	0.503663	1.035384
C	4.781534	-0.520732	-0.745530
C	2.737603	0.768540	-1.382014
C	0.749494	-1.416098	-0.489974
C	-3.667280	-1.200045	-0.230211
C	-0.730057	2.578151	1.467096
C	-2.927158	-2.486510	-0.525332
C	-1.270644	3.856893	0.872300
H	3.941238	1.429112	1.005558
H	2.352351	0.748645	1.367390
H	3.807058	-0.150692	1.783328
H	4.814248	-0.966188	-1.739468
H	5.232665	-1.224710	-0.044170
H	5.403958	0.376080	-0.754258
H	1.731291	1.092876	-1.112686
H	3.349821	1.668263	-1.476146
H	2.690037	0.294729	-2.363032
H	0.563905	-0.733981	-1.319098
H	0.281075	-2.370689	-0.726612
H	-4.620624	-1.407272	0.254234
H	-3.868849	-0.652930	-1.154321
H	-0.482088	2.705220	2.520954
H	0.187401	2.272534	0.954334
H	-3.573066	-3.154418	-1.095773
H	-2.036838	-2.306316	-1.128691
H	-2.632917	-2.998738	0.390035
H	-1.486799	3.735528	-0.188071
H	-2.180789	4.175036	1.379179
H	-0.530434	4.650479	0.979974

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	1.792120
S1	C7	1.846956
S2	P4	2.100457
S2	C11	1.831767
S3	P4	1.926520
P4	O6	1.598099
P4	O5	1.597527
O5	C12	1.428050
O6	C13	1.432665
C7	C9	1.528288
C7	C8	1.524834
C7	C10	1.521297
C8	H18	1.089757
C8	H16	1.093309
C8	H17	1.088740
C9	H19	1.089685
C9	H20	1.091334
C9	H21	1.091677
C10	H23	1.092325
C10	H22	1.091052
C10	H24	1.090484
C11	H25	1.089575
C11	H26	1.089338
C12	H27	1.089263
C12	C14	1.513231
C12	H28	1.092678
C13	H30	1.094557
C13	H29	1.090070
C13	C15	1.510363
C14	H32	1.090496
C14	H31	1.090276
C14	H33	1.089427
C15	H35	1.089268
C15	H36	1.090543
C15	H34	1.088962

Total SCF energy

	Value	Units
Total Energy	-2042.17941274	Eh
Nuclear Repulsion	1713.05776432	Eh
Electronic Energy	-3755.23717706	Eh
One Electron Energy	-6220.63046379	Eh
Two Electron Energy	2465.39328673	Eh
Potential Energy	-4079.18014396	Eh
Kinetic Energy	2037.00073122	Eh
Virial Ratio	2.00254231
Dispersion correction	-0.018570854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.72872	-13.55758	0.17115
y	5.68067	-5.47535	0.20531
z	-3.19794	3.24551	0.04758
μ [Debye]			0.69008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17941274	Eh
Final Single Point Energy	-2042.1979836
Nuclear Repulsion	1713.05776432	Eh
Dispersion correction	-0.018570854	Eh

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