Terbufos_CONF4_gas

Title:	Terbufos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391678
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_CONF4_gas
S	2.063819	0.029929	-1.004684
S	-0.116133	-1.576315	0.526223
S	-1.657325	0.417430	-1.764562
P	-1.297312	0.087212	0.096605
O	-2.569632	-0.204157	1.029507
O	-0.568345	1.251109	0.911425
C	3.386888	-0.119212	0.267157
C	4.152444	-1.426839	0.116447
C	4.305493	1.059647	-0.053184
C	2.829675	0.026467	1.678205
C	1.074288	-1.459042	-0.857399
C	-3.762911	-0.816866	0.528495
C	-0.590448	2.615057	0.476468
C	-3.602398	-2.295048	0.250326
C	-1.932446	3.271898	0.709575
H	4.535522	-1.552338	-0.896322
H	5.001592	-1.441257	0.803734
H	3.537684	-2.294127	0.360974
H	3.775255	2.010724	0.016562
H	4.730275	0.980314	-1.054464
H	5.130385	1.087946	0.661453
H	3.651928	0.044942	2.398406
H	2.260220	0.948550	1.786415
H	2.169451	-0.796489	1.946048
H	0.510454	-1.524789	-1.787921
H	1.692704	-2.352904	-0.779259
H	-4.506437	-0.649004	1.307124
H	-4.089967	-0.291778	-0.371917
H	0.189657	3.103288	1.059855
H	-0.305717	2.665996	-0.576448
H	-2.922009	-2.476387	-0.580649
H	-3.229587	-2.830051	1.123217
H	-4.572364	-2.716477	-0.015527
H	-1.868606	4.331663	0.461002
H	-2.704849	2.832116	0.078912
H	-2.241797	3.186782	1.750761

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	1.841286
S1	C11	1.793850
S2	P4	2.084965
S2	C11	1.829007
S3	P4	1.924213
P4	O6	1.596866
P4	O5	1.604369
O5	C12	1.431901
O6	C13	1.431793
C7	C9	1.528451
C7	C10	1.524062
C7	C8	1.522721
C8	H18	1.090831
C8	H17	1.092531
C8	H16	1.090046
C9	H21	1.091766
C9	H20	1.090548
C9	H19	1.091130
C10	H22	1.093220
C10	H23	1.089140
C10	H24	1.088528
C11	H26	1.089740
C11	H25	1.090001
C12	H27	1.089620
C12	C14	1.512668
C12	H28	1.092440
C13	H29	1.089621
C13	C15	1.512196
C13	H30	1.091924
C14	H31	1.089189
C14	H33	1.090465
C14	H32	1.089566
C15	H36	1.089500
C15	H34	1.090397
C15	H35	1.089840

Total SCF energy

	Value	Units
Total Energy	-2042.17964875	Eh
Nuclear Repulsion	1741.75948364	Eh
Electronic Energy	-3783.93913240	Eh
One Electron Energy	-6278.69124273	Eh
Two Electron Energy	2494.75211034	Eh
Potential Energy	-4079.19959962	Eh
Kinetic Energy	2037.01995087	Eh
Virial Ratio	2.00253296
Dispersion correction	-0.018338406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17462	-10.91825	0.25636
y	2.36831	-2.47246	-0.10415
z	6.74818	-6.09209	0.65609
μ [Debye]			1.80991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17964875	Eh
Final Single Point Energy	-2042.19798716
Nuclear Repulsion	1741.75948364	Eh
Dispersion correction	-0.018338406	Eh

Report data

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