Terbufos_CONF490_gas

Title:	Terbufos_CONF490_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391634
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_CONF490_gas
S	2.918784	-1.568816	0.554339
S	0.008840	-1.067048	1.290246
S	-1.013036	-0.035907	-1.803371
P	-1.268863	0.073774	0.106102
O	-2.729691	-0.318560	0.643423
O	-1.103665	1.515933	0.770963
C	3.423844	0.003686	-0.259362
C	2.541203	1.169614	0.164223
C	4.852505	0.212591	0.239230
C	3.414475	-0.154934	-1.774890
C	1.200878	-1.783064	0.091239
C	-3.338352	-1.551097	0.242914
C	-1.833477	2.645315	0.270300
C	-4.364017	-1.318617	-0.842070
C	-1.096877	3.899765	0.671934
H	1.540905	1.097823	-0.259773
H	2.448636	1.237589	1.247198
H	2.975257	2.103583	-0.202630
H	5.268746	1.116343	-0.209893
H	5.501763	-0.621261	-0.032323
H	4.885888	0.331195	1.322741
H	3.786512	0.757861	-2.246958
H	4.047063	-0.983326	-2.092725
H	2.408398	-0.323122	-2.161828
H	0.984066	-1.387385	-0.901920
H	1.013130	-2.854532	0.066062
H	-2.579487	-2.265840	-0.089945
H	-3.798851	-1.964685	1.140344
H	-1.918644	2.579876	-0.817891
H	-2.841441	2.629042	0.690443
H	-5.126466	-0.610579	-0.518701
H	-3.895238	-0.937969	-1.748160
H	-4.860804	-2.258285	-1.085399
H	-1.002042	3.977293	1.754416
H	-0.099184	3.926898	0.235171
H	-1.644219	4.773704	0.318688

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	1.841184
S1	C11	1.792084
S2	C11	1.836097
S2	P4	2.082354
S3	P4	1.929654
P4	O6	1.596607
P4	O5	1.605197
O5	C12	1.431790
O6	C13	1.434849
C7	C8	1.522454
C7	C9	1.527517
C7	C10	1.523835
C8	H17	1.089047
C8	H18	1.093290
C8	H16	1.088817
C9	H21	1.090494
C9	H19	1.091666
C9	H20	1.091140
C10	H23	1.089688
C10	H24	1.090962
C10	H22	1.092911
C11	H26	1.088084
C11	H25	1.090841
C12	H28	1.090181
C12	H27	1.094317
C12	C14	1.511035
C13	C15	1.509150
C13	H29	1.093479
C13	H30	1.092143
C14	H31	1.089593
C14	H32	1.088874
C14	H33	1.090405
C15	H34	1.089390
C15	H36	1.090016
C15	H35	1.089445

Total SCF energy

	Value	Units
Total Energy	-2042.18104404	Eh
Nuclear Repulsion	1703.86098401	Eh
Electronic Energy	-3746.04202804	Eh
One Electron Energy	-6202.53406053	Eh
Two Electron Energy	2456.49203249	Eh
Potential Energy	-4079.19121582	Eh
Kinetic Energy	2037.01017179	Eh
Virial Ratio	2.00253846
Dispersion correction	-0.018016042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01556	-6.55926	-0.54371
y	10.77445	-10.34859	0.42586
z	-5.79227	5.74073	-0.05154
μ [Debye]			1.76033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18104404	Eh
Final Single Point Energy	-2042.19906008
Nuclear Repulsion	1703.86098401	Eh
Dispersion correction	-0.018016042	Eh

Report data

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