Terbufos_CONF247_gas

Title:	Terbufos_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391782
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_CONF247_gas
S	1.795393	-1.305844	-1.003397
S	0.889555	1.501858	-0.018121
S	-1.761903	0.213441	-1.735175
P	-1.050391	0.729763	-0.023131
O	-1.110392	-0.412022	1.102630
O	-1.713397	1.972851	0.732560
C	3.048202	-1.461188	0.342428
C	3.581394	-2.883890	0.179184
C	4.181199	-0.460616	0.167899
C	2.393389	-1.307763	1.711357
C	1.630842	0.455784	-1.313448
C	-1.400865	-1.787153	0.827961
C	-3.132986	2.019065	0.935882
C	-2.880384	-2.067715	0.954948
C	-3.784597	2.952771	-0.057116
H	4.286496	-3.107122	0.982536
H	2.780213	-3.623038	0.231965
H	4.097017	-3.012743	-0.772368
H	4.621844	-0.518933	-0.828319
H	4.969641	-0.672091	0.893932
H	3.855360	0.564938	0.345875
H	3.138612	-1.452230	2.498296
H	1.949565	-0.322711	1.841427
H	1.608213	-2.050059	1.855225
H	2.593147	0.917557	-1.533602
H	1.013801	0.532375	-2.209477
H	-1.033574	-2.062361	-0.161752
H	-0.829981	-2.354245	1.563910
H	-3.572196	1.019393	0.867770
H	-3.275772	2.366164	1.959424
H	-3.259667	-1.775499	1.934133
H	-3.444428	-1.542537	0.184355
H	-3.063912	-3.135290	0.829782
H	-3.357341	3.953276	0.003080
H	-3.664707	2.584686	-1.074978
H	-4.851599	3.027860	0.155364

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	1.796258
S1	C7	1.845239
S2	C11	1.822539
S2	P4	2.087953
S3	P4	1.924560
P4	O6	1.598722
P4	O5	1.604559
O5	C12	1.432062
O6	C13	1.434820
C7	C8	1.528078
C7	C10	1.525217
C7	C9	1.521607
C8	H16	1.091960
C8	H18	1.089918
C8	H17	1.091337
C9	H21	1.090691
C9	H20	1.092468
C9	H19	1.090880
C10	H22	1.093390
C10	H24	1.090047
C10	H23	1.088221
C11	H25	1.089832
C11	H26	1.090630
C12	H27	1.090951
C12	C14	1.511230
C12	H28	1.090469
C13	H30	1.090185
C13	H29	1.094024
C13	C15	1.510778
C14	H33	1.090443
C14	H31	1.089977
C14	H32	1.089849
C15	H35	1.088992
C15	H36	1.090541
C15	H34	1.089579

Total SCF energy

	Value	Units
Total Energy	-2042.17938961	Eh
Nuclear Repulsion	1736.73377827	Eh
Electronic Energy	-3778.91316788	Eh
One Electron Energy	-6268.41894611	Eh
Two Electron Energy	2489.50577823	Eh
Potential Energy	-4079.18952023	Eh
Kinetic Energy	2037.01013062	Eh
Virial Ratio	2.00253767
Dispersion correction	-0.018839379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13894	-4.92917	0.20977
y	-10.34621	10.03099	-0.31522
z	9.43181	-8.55898	0.87282
μ [Debye]			2.41830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17938961	Eh
Final Single Point Energy	-2042.19822899
Nuclear Repulsion	1736.73377827	Eh
Dispersion correction	-0.018839379	Eh

Report data

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