Terbufos_CONF158_gas

Title:	Terbufos_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391846
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_CONF158_gas
S	1.777927	-1.232524	0.735163
S	0.056970	0.988425	1.711648
S	-0.712114	0.977780	-1.617605
P	-1.266395	0.503756	0.165665
O	-1.599469	-1.029757	0.442334
O	-2.596107	1.212444	0.711571
C	3.147618	-1.398313	-0.483758
C	4.386387	-0.645843	-0.013355
C	3.428246	-2.898807	-0.521187
C	2.705238	-0.917539	-1.859898
C	1.623568	0.561053	0.906695
C	-1.802750	-1.980520	-0.607507
C	-3.034258	2.494143	0.247672
C	-3.168782	-1.845873	-1.241407
C	-2.208096	3.636687	0.793504
H	5.219507	-0.831529	-0.695583
H	4.226378	0.433173	0.006947
H	4.689452	-0.963633	0.984458
H	2.544465	-3.463061	-0.822953
H	3.754383	-3.271457	0.450336
H	4.217680	-3.108949	-1.245561
H	2.446924	0.141291	-1.867901
H	3.510912	-1.062911	-2.584120
H	1.829974	-1.465170	-2.206856
H	2.397873	0.974206	1.553599
H	1.664343	1.060912	-0.061867
H	-1.011882	-1.876282	-1.353370
H	-1.685317	-2.951593	-0.128387
H	-3.030292	2.506833	-0.844778
H	-4.068363	2.569961	0.582422
H	-3.266068	-0.900850	-1.775485
H	-3.319005	-2.649941	-1.962650
H	-3.960702	-1.909202	-0.495917
H	-1.190055	3.616821	0.406431
H	-2.660540	4.581866	0.491598
H	-2.164012	3.615936	1.881842

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	1.841007
S1	C11	1.808361
S2	C11	1.812409
S2	P4	2.091952
S3	P4	1.926649
P4	O5	1.593470
P4	O6	1.602618
O5	C12	1.430888
O6	C13	1.431758
C7	C9	1.526969
C7	C8	1.523824
C7	C10	1.523353
C8	H18	1.090170
C8	H17	1.091004
C8	H16	1.092705
C9	H20	1.090454
C9	H19	1.091107
C9	H21	1.091826
C10	H22	1.089913
C10	H23	1.093042
C10	H24	1.089205
C11	H25	1.090288
C11	H26	1.090703
C12	H28	1.089187
C12	C14	1.511953
C12	H27	1.092085
C13	H30	1.089577
C13	H29	1.092531
C13	C15	1.511914
C14	H31	1.089850
C14	H32	1.090543
C14	H33	1.089451
C15	H36	1.089428
C15	H35	1.090512
C15	H34	1.089324

Total SCF energy

	Value	Units
Total Energy	-2042.17981235	Eh
Nuclear Repulsion	1731.91125110	Eh
Electronic Energy	-3774.09106346	Eh
One Electron Energy	-6258.90280158	Eh
Two Electron Energy	2484.81173812	Eh
Potential Energy	-4079.19022787	Eh
Kinetic Energy	2037.01041552	Eh
Virial Ratio	2.00253774
Dispersion correction	-0.018120380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49981	-10.28769	0.21212
y	-5.18629	5.22421	0.03791
z	-9.70088	9.39978	-0.30110
μ [Debye]			0.94112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17981235	Eh
Final Single Point Energy	-2042.19793273
Nuclear Repulsion	1731.9112511	Eh
Dispersion correction	-0.018120380	Eh

Report data

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