Terbufos_CONF147_gas

Title:	Terbufos_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391853
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_CONF147_gas
S	1.695000	-1.349543	-0.895756
S	0.934819	1.499269	0.085996
S	-1.631701	0.378571	-1.820272
P	-1.043358	0.849927	-0.049520
O	-1.157296	-0.269125	1.079633
O	-1.787308	2.078007	0.666568
C	2.920946	-1.648428	0.447456
C	4.209207	-0.874102	0.208097
C	2.336881	-1.317722	1.816043
C	3.189725	-3.149617	0.347846
C	1.703459	0.422485	-1.174087
C	-2.132989	-1.319364	1.046716
C	-2.080823	3.275458	-0.066666
C	-1.457966	-2.630522	1.368116
C	-3.527202	3.296921	-0.501952
H	4.073538	0.199997	0.341967
H	4.966240	-1.187651	0.930690
H	4.606448	-1.051999	-0.792006
H	2.100009	-0.260229	1.913797
H	3.056248	-1.577197	2.597331
H	1.421251	-1.877756	1.999586
H	2.273530	-3.730625	0.468215
H	3.636241	-3.416827	-0.610186
H	3.876962	-3.454107	1.139881
H	2.714234	0.808188	-1.303483
H	1.167289	0.569211	-2.111957
H	-2.903686	-1.077829	1.781321
H	-2.604618	-1.364932	0.062651
H	-1.859350	4.101330	0.609823
H	-1.417174	3.372484	-0.930603
H	-0.704620	-2.868243	0.617908
H	-0.981231	-2.606180	2.347883
H	-2.199085	-3.430230	1.376583
H	-3.747194	4.242210	-0.999355
H	-3.735235	2.489493	-1.202506
H	-4.198064	3.202305	0.351429

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	1.842958
S1	C11	1.793773
S2	C11	1.827041
S2	P4	2.086431
S3	P4	1.924548
P4	O6	1.604501
P4	O5	1.593815
O5	C12	1.433898
O6	C13	1.434459
C7	C9	1.524313
C7	C10	1.528310
C7	C8	1.522002
C8	H16	1.090879
C8	H17	1.092498
C8	H18	1.090713
C9	H19	1.088097
C9	H20	1.093264
C9	H21	1.088901
C10	H22	1.091546
C10	H23	1.090231
C10	H24	1.091938
C11	H25	1.089576
C11	H26	1.090233
C12	H28	1.092197
C12	C14	1.509334
C12	H27	1.091768
C13	H29	1.090299
C13	C15	1.510611
C13	H30	1.093724
C14	H32	1.089868
C14	H33	1.090349
C14	H31	1.089428
C15	H34	1.090586
C15	H35	1.089033
C15	H36	1.089618

Total SCF energy

	Value	Units
Total Energy	-2042.18023301	Eh
Nuclear Repulsion	1734.49741193	Eh
Electronic Energy	-3776.67764494	Eh
One Electron Energy	-6264.06739101	Eh
Two Electron Energy	2487.38974607	Eh
Potential Energy	-4079.19391963	Eh
Kinetic Energy	2037.01368662	Eh
Virial Ratio	2.00253633
Dispersion correction	-0.018443146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23950	-7.88337	0.35613
y	-10.14438	10.24789	0.10350
z	8.68009	-8.02995	0.65014
μ [Debye]			1.90248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18023301	Eh
Final Single Point Energy	-2042.19867616
Nuclear Repulsion	1734.49741193	Eh
Dispersion correction	-0.018443146	Eh

Report data

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