Terbufos_CONF239_gas

Title:	Terbufos_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391791
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_CONF239_gas
S	2.086704	0.127193	-0.990252
S	0.067589	-1.635426	0.576668
S	-1.609396	0.130749	-1.819060
P	-1.291295	-0.139571	0.060550
O	-2.486159	-0.707368	0.957626
O	-0.867593	1.180360	0.869374
C	3.467107	0.088583	0.225410
C	4.163164	1.431163	0.003617
C	2.962143	-0.003763	1.659334
C	4.429779	-1.049591	-0.088641
C	1.241597	-1.448066	-0.807409
C	-3.779796	-0.089527	0.923406
C	-0.489215	2.413391	0.249136
C	-4.745152	-0.929716	0.120550
C	-1.675006	3.342006	0.127716
H	4.527015	1.534127	-1.019463
H	3.495129	2.267652	0.213056
H	5.020967	1.515389	0.673506
H	2.227310	0.771232	1.874936
H	3.799900	0.115219	2.351362
H	2.493778	-0.963574	1.871014
H	3.968419	-2.028706	0.047357
H	4.799176	-0.988110	-1.112005
H	5.288526	-1.009411	0.585697
H	0.694302	-1.598765	-1.737829
H	1.945327	-2.273680	-0.700436
H	-4.099392	-0.000942	1.962326
H	-3.722031	0.922820	0.513025
H	0.280953	2.839060	0.893185
H	-0.039970	2.227126	-0.726903
H	-5.739557	-0.483059	0.155709
H	-4.434598	-0.989498	-0.922028
H	-4.815299	-1.940645	0.521493
H	-2.414283	2.939296	-0.564910
H	-2.151004	3.512919	1.093398
H	-1.349214	4.307454	-0.260980

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	1.839793
S1	C11	1.796964
S2	P4	2.085791
S2	C11	1.824573
S3	P4	1.925408
P4	O5	1.598386
P4	O6	1.604973
O5	C12	1.434014
O6	C13	1.431164
C7	C9	1.523041
C7	C8	1.528466
C7	C10	1.523419
C8	H16	1.090725
C8	H17	1.090802
C8	H18	1.091637
C9	H20	1.093113
C9	H19	1.089532
C9	H21	1.088766
C10	H22	1.090878
C10	H24	1.092608
C10	H23	1.089728
C11	H26	1.090100
C11	H25	1.089919
C12	H27	1.090570
C12	C14	1.510764
C12	H28	1.093890
C13	H29	1.090482
C13	H30	1.090490
C13	C15	1.511016
C14	H33	1.089795
C14	H32	1.089489
C14	H31	1.090679
C15	H36	1.090557
C15	H34	1.090154
C15	H35	1.090104

Total SCF energy

	Value	Units
Total Energy	-2042.17914420	Eh
Nuclear Repulsion	1730.84553702	Eh
Electronic Energy	-3773.02468122	Eh
One Electron Energy	-6256.72640551	Eh
Two Electron Energy	2483.70172429	Eh
Potential Energy	-4079.19184997	Eh
Kinetic Energy	2037.01270577	Eh
Virial Ratio	2.00253628
Dispersion correction	-0.018352601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21875	-9.79503	0.42372
y	9.21626	-8.77561	0.44065
z	5.76859	-5.03398	0.73461
μ [Debye]			2.42921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1791442	Eh
Final Single Point Energy	-2042.1974968
Nuclear Repulsion	1730.84553702	Eh
Dispersion correction	-0.018352601	Eh

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