Terbufos_CONF198_gas

Title:	Terbufos_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391822
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_CONF198_gas
S	1.717099	-1.498955	-0.781751
S	0.549217	1.140579	0.371714
S	-1.904155	0.207021	-1.776785
P	-1.485767	0.712370	0.030385
O	-1.950076	-0.245238	1.215615
O	-2.168974	2.038841	0.599307
C	3.171633	-1.600996	0.348835
C	4.274510	-0.639781	-0.072557
C	2.768733	-1.355849	1.798237
C	3.648281	-3.043146	0.179999
C	1.381831	0.252000	-0.986268
C	-1.323726	-1.496729	1.512308
C	-2.270088	3.212512	-0.216273
C	-1.832978	-2.624692	0.645402
C	-3.701864	3.430803	-0.643611
H	4.538300	-0.765582	-1.122951
H	4.001301	0.403031	0.093545
H	5.170467	-0.826789	0.523635
H	3.635938	-1.481725	2.451850
H	2.004650	-2.063406	2.120284
H	2.378897	-0.350360	1.951447
H	3.979323	-3.240533	-0.839706
H	4.486990	-3.234436	0.852295
H	2.861166	-3.758169	0.425067
H	2.294734	0.811488	-1.184150
H	0.748796	0.331249	-1.871749
H	-0.238156	-1.402108	1.419789
H	-1.551910	-1.678996	2.562528
H	-1.907939	4.039711	0.395051
H	-1.617003	3.137496	-1.090001
H	-1.541887	-2.495778	-0.395270
H	-1.407232	-3.564292	0.998976
H	-2.918321	-2.705267	0.695100
H	-4.043914	2.621554	-1.287180
H	-4.365117	3.494987	0.218485
H	-3.781959	4.365364	-1.199781

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	1.845076
S1	C11	1.794457
S2	C11	1.823988
S2	P4	2.107375
S3	P4	1.922574
P4	O6	1.596862
P4	O5	1.592911
O5	C12	1.430584
O6	C13	1.432794
C7	C9	1.524202
C7	C10	1.528233
C7	C8	1.522446
C8	H17	1.090729
C8	H18	1.092317
C8	H16	1.090293
C9	H21	1.089244
C9	H19	1.093206
C9	H20	1.090034
C10	H24	1.091268
C10	H22	1.090114
C10	H23	1.091791
C11	H25	1.088842
C11	H26	1.091371
C12	H27	1.093606
C12	H28	1.090069
C12	C14	1.511014
C13	H29	1.090471
C13	C15	1.510050
C13	H30	1.093411
C14	H32	1.090469
C14	H31	1.088279
C14	H33	1.089464
C15	H36	1.090479
C15	H34	1.089065
C15	H35	1.089603

Total SCF energy

	Value	Units
Total Energy	-2042.17976721	Eh
Nuclear Repulsion	1714.90148639	Eh
Electronic Energy	-3757.08125360	Eh
One Electron Energy	-6224.56978927	Eh
Two Electron Energy	2467.48853567	Eh
Potential Energy	-4079.18419176	Eh
Kinetic Energy	2037.00442455	Eh
Virial Ratio	2.00254066
Dispersion correction	-0.018261669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10774	-13.03407	1.07367
y	-7.86901	8.02482	0.15581
z	5.65742	-5.05313	0.60429
μ [Debye]			3.15656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17976721	Eh
Final Single Point Energy	-2042.19802888
Nuclear Repulsion	1714.90148639	Eh
Dispersion correction	-0.018261669	Eh

Report data

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