Terbufos_CONF41_gas

Title:	Terbufos_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391673
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_CONF41_gas
S	2.144405	0.170535	-0.982177
S	0.203760	-1.861438	0.341220
S	-1.515066	0.148449	-1.780982
P	-1.154859	-0.301362	0.055470
O	-2.381407	-0.841902	0.932322
O	-0.626672	0.866528	1.005006
C	3.480778	0.094583	0.280493
C	2.929532	-0.107828	1.686351
C	4.494835	-0.986912	-0.068893
C	4.132737	1.473136	0.173878
C	1.391638	-1.460674	-0.989550
C	-3.333777	-1.758446	0.376528
C	-0.606851	2.240568	0.598357
C	-4.593363	-1.032178	-0.034845
C	-1.964373	2.889614	0.737831
H	3.741195	-0.025830	2.414044
H	2.175137	0.639068	1.929739
H	2.469396	-1.086319	1.811636
H	4.888029	-0.854863	-1.076677
H	4.068065	-1.988364	0.001930
H	5.333307	-0.952126	0.630636
H	4.533661	1.656393	-0.823803
H	3.423476	2.268633	0.407001
H	4.957661	1.545662	0.885177
H	0.864189	-1.532545	-1.940272
H	2.139012	-2.253437	-0.961880
H	-2.904245	-2.295726	-0.473222
H	-3.537114	-2.489621	1.159178
H	0.123995	2.714255	1.253453
H	-0.237470	2.316466	-0.425889
H	-5.334831	-1.750746	-0.385720
H	-5.024779	-0.487496	0.804544
H	-4.393556	-0.330021	-0.842755
H	-2.686516	2.443074	0.054636
H	-2.345587	2.804286	1.754900
H	-1.889360	3.949732	0.492555

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	1.840108
S1	C11	1.796540
S2	C11	1.828282
S2	P4	2.088381
S3	P4	1.924743
P4	O5	1.601709
P4	O6	1.595170
O5	C12	1.433865
O6	C13	1.433088
C7	C8	1.523574
C7	C10	1.528668
C7	C9	1.523159
C8	H16	1.093187
C8	H17	1.089130
C8	H18	1.088516
C9	H20	1.090896
C9	H21	1.092514
C9	H19	1.089801
C10	H23	1.090969
C10	H22	1.090729
C10	H24	1.091653
C11	H26	1.089865
C11	H25	1.089606
C12	H28	1.090185
C12	H27	1.093272
C12	C14	1.511043
C13	C15	1.511152
C13	H30	1.091459
C13	H29	1.089801
C14	H33	1.088883
C14	H31	1.090517
C14	H32	1.089666
C15	H35	1.089511
C15	H36	1.090705
C15	H34	1.089791

Total SCF energy

	Value	Units
Total Energy	-2042.17993257	Eh
Nuclear Repulsion	1739.64145863	Eh
Electronic Energy	-3781.82139120	Eh
One Electron Energy	-6274.40172927	Eh
Two Electron Energy	2492.58033807	Eh
Potential Energy	-4079.19798604	Eh
Kinetic Energy	2037.01805347	Eh
Virial Ratio	2.00253404
Dispersion correction	-0.018294557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09352	-8.71024	0.38328
y	6.79890	-6.89919	-0.10029
z	6.63501	-6.03684	0.59817
μ [Debye]			1.82367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17993257	Eh
Final Single Point Energy	-2042.19822713
Nuclear Repulsion	1739.64145863	Eh
Dispersion correction	-0.018294557	Eh

Report data

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