Terbufos_CONF146_gas

Title:	Terbufos_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391854
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_CONF146_gas
S	2.062130	0.111951	-0.940325
S	0.104792	-1.215115	1.049177
S	-1.540917	0.057523	-1.647470
P	-1.540093	-0.180128	0.261802
O	-2.745679	-1.012916	0.897201
O	-1.623922	1.146721	1.156864
C	3.620912	0.050269	0.038026
C	4.295702	1.385044	-0.272710
C	3.350684	-0.059590	1.532753
C	4.500691	-1.098888	-0.439420
C	1.174126	-1.362583	-0.424978
C	-4.028029	-1.089995	0.262404
C	-0.672997	2.204267	0.969730
C	-4.801382	0.206480	0.344979
C	-1.291905	3.344413	0.195346
H	3.689937	2.227107	0.063684
H	5.258406	1.439016	0.239086
H	4.480685	1.505274	-1.341006
H	2.688024	0.731710	1.881191
H	4.292360	0.015820	2.082232
H	2.897308	-1.012814	1.804476
H	4.038977	-2.071473	-0.262459
H	4.712987	-1.018465	-1.504767
H	5.451453	-1.095503	0.099115
H	0.559815	-1.674893	-1.267575
H	1.862024	-2.176788	-0.196347
H	-3.901046	-1.396871	-0.778519
H	-4.548401	-1.889321	0.788748
H	-0.378343	2.520997	1.971049
H	0.225442	1.836557	0.463960
H	-5.804678	0.054079	-0.054015
H	-4.894215	0.550165	1.374301
H	-4.328106	0.992299	-0.242925
H	-2.185610	3.721854	0.691687
H	-0.578469	4.165391	0.117942
H	-1.557394	3.031246	-0.813375

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	1.841406
S1	C11	1.796770
S2	P4	2.096856
S2	C11	1.827117
S3	P4	1.924006
P4	O5	1.597093
P4	O6	1.602714
O5	C12	1.432944
O6	C13	1.434462
C7	C9	1.522925
C7	C8	1.527587
C7	C10	1.523984
C8	H16	1.090496
C8	H18	1.090839
C8	H17	1.091626
C9	H20	1.092871
C9	H19	1.089350
C9	H21	1.089963
C10	H22	1.091062
C10	H23	1.089267
C10	H24	1.092694
C11	H25	1.088524
C11	H26	1.090140
C12	C14	1.511867
C12	H28	1.089379
C12	H27	1.092620
C13	H30	1.094626
C13	H29	1.090770
C13	C15	1.510844
C14	H32	1.089147
C14	H31	1.090424
C14	H33	1.089556
C15	H34	1.089736
C15	H35	1.090407
C15	H36	1.089071

Total SCF energy

	Value	Units
Total Energy	-2042.17950920	Eh
Nuclear Repulsion	1716.85158537	Eh
Electronic Energy	-3759.03109456	Eh
One Electron Energy	-6228.72529351	Eh
Two Electron Energy	2469.69419895	Eh
Potential Energy	-4079.19307007	Eh
Kinetic Energy	2037.01356087	Eh
Virial Ratio	2.00253604
Dispersion correction	-0.017679268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.28947	-12.79085	0.49863
y	8.92495	-8.82788	0.09707
z	3.12642	-2.55328	0.57314
μ [Debye]			1.94667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1795092	Eh
Final Single Point Energy	-2042.19718847
Nuclear Repulsion	1716.85158537	Eh
Dispersion correction	-0.017679268	Eh

Report data

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