Terbufos_CONF238_gas

Title:	Terbufos_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391792
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_CONF238_gas
S	2.094131	0.109633	-0.996713
S	0.068795	-1.632571	0.586108
S	-1.625077	0.094853	-1.828070
P	-1.285745	-0.139353	0.052676
O	-2.472317	-0.683136	0.975698
O	-0.846678	1.195629	0.827275
C	3.463214	0.081976	0.232947
C	4.163207	1.420797	0.001927
C	2.946112	0.007246	1.663613
C	4.426552	-1.061119	-0.059868
C	1.242546	-1.460358	-0.799818
C	-3.769654	-0.074066	0.927751
C	-0.480600	2.416308	0.175794
C	-4.732925	-0.940393	0.150811
C	-1.668513	3.343107	0.062136
H	4.535991	1.511593	-1.019127
H	3.494769	2.260671	0.196278
H	5.015373	1.510996	0.678214
H	2.484885	-0.953634	1.885965
H	2.202132	0.778419	1.860954
H	3.776648	0.144436	2.361001
H	4.812320	-1.005948	-1.077514
H	5.274601	-1.021283	0.628046
H	3.959179	-2.037771	0.073148
H	0.693726	-1.615083	-1.728669
H	1.942028	-2.288990	-0.688099
H	-4.087059	0.041125	1.964357
H	-3.718466	0.926802	0.489864
H	0.303691	2.853209	0.794720
H	-0.053000	2.210966	-0.806167
H	-4.432080	-1.017512	-0.892701
H	-4.787647	-1.943566	0.571865
H	-5.732007	-0.504963	0.186897
H	-2.421553	2.928635	-0.608318
H	-2.125086	3.530879	1.034000
H	-1.350866	4.301454	-0.349926

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	1.840439
S1	C11	1.796896
S2	P4	2.085432
S2	C11	1.824319
S3	P4	1.925410
P4	O5	1.598632
P4	O6	1.604668
O5	C12	1.433997
O6	C13	1.431257
C7	C9	1.523084
C7	C8	1.528333
C7	C10	1.523295
C8	H16	1.090763
C8	H17	1.090857
C8	H18	1.091644
C9	H21	1.093143
C9	H20	1.089568
C9	H19	1.088789
C10	H24	1.090862
C10	H23	1.092703
C10	H22	1.089708
C11	H26	1.090132
C11	H25	1.089912
C12	H27	1.090214
C12	C14	1.510645
C12	H28	1.093664
C13	H29	1.090442
C13	H30	1.090529
C13	C15	1.510964
C14	H32	1.089329
C14	H31	1.088748
C14	H33	1.090443
C15	H36	1.090469
C15	H34	1.090121
C15	H35	1.090063

Total SCF energy

	Value	Units
Total Energy	-2042.17909866	Eh
Nuclear Repulsion	1731.41728652	Eh
Electronic Energy	-3773.59638518	Eh
One Electron Energy	-6257.86610700	Eh
Two Electron Energy	2484.26972182	Eh
Potential Energy	-4079.19609935	Eh
Kinetic Energy	2037.01700069	Eh
Virial Ratio	2.00253415
Dispersion correction	-0.018379890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18050	-9.75756	0.42293
y	9.24131	-8.79161	0.44969
z	5.73726	-5.01048	0.72678
μ [Debye]			2.42379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17909866	Eh
Final Single Point Energy	-2042.19747855
Nuclear Repulsion	1731.41728652	Eh
Dispersion correction	-0.018379890	Eh

Report data

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