Terbufos_CONF453_gas

Title:	Terbufos_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391645
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_CONF453_gas
S	1.677487	-0.846266	1.402103
S	0.776277	0.983261	-0.959928
S	-2.271669	1.113228	-2.222198
P	-1.272156	0.976256	-0.595610
O	-1.550702	-0.300042	0.334747
O	-1.447147	2.144689	0.485333
C	3.022444	-1.628808	0.409134
C	3.582797	-2.703575	1.339254
C	2.447883	-2.278061	-0.845742
C	4.114177	-0.632087	0.048762
C	1.479863	0.803867	0.723635
C	-1.510847	-1.618989	-0.218669
C	-2.679685	2.866653	0.612760
C	-1.739497	-2.606099	0.899878
C	-3.775159	2.042672	1.251369
H	4.037765	-2.267773	2.228529
H	2.806966	-3.399591	1.662828
H	4.344836	-3.284150	0.815268
H	1.988413	-1.544155	-1.506373
H	1.692352	-3.021413	-0.589819
H	3.239399	-2.784925	-1.403887
H	3.777552	0.103242	-0.683296
H	4.487581	-0.104056	0.927083
H	4.955495	-1.162245	-0.402674
H	0.856737	1.346584	1.433036
H	2.434335	1.326804	0.686130
H	-2.276240	-1.707773	-0.994127
H	-0.536041	-1.789740	-0.684075
H	-2.432058	3.730936	1.227932
H	-2.990983	3.228527	-0.370004
H	-0.957788	-2.524392	1.653910
H	-2.706032	-2.450063	1.378596
H	-1.723641	-3.620068	0.499799
H	-4.087244	1.222130	0.605993
H	-3.458088	1.630133	2.208330
H	-4.646512	2.674519	1.426075

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	C11	1.795080
S1	C7	1.845879
S2	C11	1.833467
S2	P4	2.080590
S3	P4	1.914047
P4	O5	1.603773
P4	O6	1.601342
O5	C12	1.430901
O6	C13	1.434092
C7	C9	1.525242
C7	C8	1.527823
C7	C10	1.521579
C8	H18	1.091940
C8	H16	1.089830
C8	H17	1.091353
C9	H19	1.089112
C9	H20	1.090365
C9	H21	1.093131
C10	H24	1.092098
C10	H22	1.090841
C10	H23	1.090731
C11	H25	1.089072
C11	H26	1.088984
C12	H27	1.093181
C12	H28	1.093620
C12	C14	1.509243
C13	H29	1.089376
C13	H30	1.092559
C13	C15	1.512227
C14	H33	1.090160
C14	H32	1.089820
C14	H31	1.089178
C15	H35	1.089264
C15	H36	1.090417
C15	H34	1.089585

Total SCF energy

	Value	Units
Total Energy	-2042.18136488	Eh
Nuclear Repulsion	1721.42728846	Eh
Electronic Energy	-3763.60865334	Eh
One Electron Energy	-6237.58515144	Eh
Two Electron Energy	2473.97649810	Eh
Potential Energy	-4079.18613623	Eh
Kinetic Energy	2037.00477135	Eh
Virial Ratio	2.00254128
Dispersion correction	-0.018715699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21361	-9.54687	0.66674
y	-15.44204	15.02768	-0.41436
z	10.18728	-9.25157	0.93570
μ [Debye]			3.10451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18136488	Eh
Final Single Point Energy	-2042.20008058
Nuclear Repulsion	1721.42728846	Eh
Dispersion correction	-0.018715699	Eh

Report data

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