Terbufos_CONF463_gas

Title:	Terbufos_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391640
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_CONF463_gas
S	3.244510	-0.062377	-0.299426
S	0.673059	1.340569	0.618595
S	-1.419314	0.428430	-1.922903
P	-1.175496	0.634609	-0.022475
O	-1.366549	-0.685587	0.861038
O	-2.176292	1.639993	0.724408
C	2.659471	-1.784646	-0.001577
C	3.944692	-2.607833	-0.082240
C	2.049035	-1.920627	1.389212
C	1.684041	-2.239939	-1.076931
C	1.797559	0.885324	-0.761052
C	-2.497360	-1.549337	0.680793
C	-2.422922	2.949782	0.194416
C	-2.122011	-2.929493	1.161564
C	-3.772507	3.007244	-0.480888
H	3.722002	-3.654803	0.133036
H	4.396463	-2.553474	-1.072866
H	4.684131	-2.273346	0.647295
H	1.795467	-2.967292	1.579564
H	1.139981	-1.333905	1.497939
H	2.750578	-1.598957	2.158628
H	1.460352	-3.300690	-0.937550
H	0.733573	-1.707057	-1.037347
H	2.101768	-2.114953	-2.076509
H	2.185999	1.820694	-1.161485
H	1.211660	0.417697	-1.552730
H	-3.338865	-1.148841	1.250876
H	-2.781483	-1.571675	-0.374533
H	-2.376473	3.631123	1.044374
H	-1.630160	3.239751	-0.500894
H	-1.295998	-3.337005	0.579135
H	-1.832103	-2.921914	2.211772
H	-2.975076	-3.599208	1.052200
H	-3.970688	4.025275	-0.817603
H	-3.804438	2.351749	-1.349793
H	-4.570154	2.720818	0.203922

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	1.843148
S1	C11	1.790224
S2	C11	1.837165
S2	P4	2.080025
S3	P4	1.927066
P4	O6	1.603192
P4	O5	1.600004
O5	C12	1.434324
O6	C13	1.434317
C7	C9	1.524932
C7	C8	1.528377
C7	C10	1.521559
C8	H16	1.091825
C8	H18	1.091271
C8	H17	1.090134
C9	H20	1.087402
C9	H21	1.089787
C9	H19	1.093635
C10	H24	1.090538
C10	H22	1.093003
C10	H23	1.090376
C11	H25	1.089105
C11	H26	1.090278
C12	H28	1.093132
C12	C14	1.508926
C12	H27	1.092484
C13	H29	1.090326
C13	C15	1.510204
C13	H30	1.093622
C14	H32	1.089514
C14	H33	1.090045
C14	H31	1.089765
C15	H34	1.090431
C15	H35	1.088894
C15	H36	1.089608

Total SCF energy

	Value	Units
Total Energy	-2042.18116841	Eh
Nuclear Repulsion	1716.96415226	Eh
Electronic Energy	-3759.14532067	Eh
One Electron Energy	-6228.65351611	Eh
Two Electron Energy	2469.50819544	Eh
Potential Energy	-4079.18554537	Eh
Kinetic Energy	2037.00437696	Eh
Virial Ratio	2.00254137
Dispersion correction	-0.018855597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34879	0.63842	-0.71037
y	-15.45096	15.18941	-0.26155
z	2.31902	-1.97555	0.34347
μ [Debye]			2.11292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18116841	Eh
Final Single Point Energy	-2042.20002401
Nuclear Repulsion	1716.96415226	Eh
Dispersion correction	-0.018855597	Eh

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