tebuthiuron_CONF3_gas

Title:	tebuthiuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402646
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
tebuthiuron_CONF3_gas
S	-0.855993	-1.225787	-0.011877
O	4.096799	-0.703866	-0.001231
N	-1.006350	1.301939	0.003180
N	1.817826	-0.808272	-0.008874
N	0.309383	1.028829	0.001963
N	2.963625	1.243908	0.014387
C	-3.265617	0.284189	0.002361
C	-1.762098	0.265563	-0.003675
C	-3.751166	1.732736	-0.032340
C	-3.775437	-0.399343	1.276864
C	-3.790657	-0.464554	-1.228163
C	0.577415	-0.241558	-0.005596
C	1.892015	-2.257505	-0.023298
C	3.050955	-0.091360	0.001507
C	4.162303	2.043773	0.026101
H	-4.841921	1.750250	-0.027703
H	-3.397842	2.295858	0.830167
H	-3.406156	2.249991	-0.926487
H	-4.865677	-0.370713	1.306389
H	-3.474263	-1.447241	1.328576
H	-3.401840	0.101389	2.170426
H	-3.494590	-1.515255	-1.226606
H	-4.881009	-0.433612	-1.247373
H	-3.425535	-0.014542	-2.151764
H	1.415322	-2.665250	-0.916836
H	1.414187	-2.683386	0.861168
H	2.935264	-2.550337	-0.025472
H	2.048914	1.681800	0.014408
H	4.779612	1.864248	-0.854526
H	4.772185	1.849841	0.908878
H	3.870717	3.090955	0.033468

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	C12	1.738794
S1	C8	1.745055
O2	C14	1.212007
N3	C8	1.282684
N3	N5	1.343780
N4	C14	1.426421
N4	C12	1.363743
N4	C13	1.451202
N5	C12	1.298376
N6	C14	1.338183
N6	H28	1.014123
N6	C15	1.441093
C7	C8	1.503646
C7	C9	1.528153
C7	C10	1.533457
C7	C11	1.533125
C9	H18	1.089075
C9	H16	1.090905
C9	H17	1.088973
C10	H21	1.090303
C10	H20	1.091545
C10	H19	1.091015
C11	H22	1.091618
C11	H24	1.090350
C11	H23	1.090960
C13	H27	1.083570
C13	H25	1.091743
C13	H26	1.091776
C15	H30	1.090349
C15	H31	1.087045
C15	H29	1.090323

Total SCF energy

	Value	Units
Total Energy	-1045.10231024	Eh
Nuclear Repulsion	1167.97135684	Eh
Electronic Energy	-2213.07366708	Eh
One Electron Energy	-3747.57304198	Eh
Two Electron Energy	1534.49937490	Eh
Potential Energy	-2086.77386402	Eh
Kinetic Energy	1041.67155378	Eh
Virial Ratio	2.00329351
Dispersion correction	-0.012411553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06294	11.70288	-1.36007
y	2.92179	-3.31660	-0.39481
z	0.07292	-0.07368	-0.00076
μ [Debye]			3.59973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.10231024	Eh
Final Single Point Energy	-1045.11472179
Nuclear Repulsion	1167.97135684	Eh
Dispersion correction	-0.012411553	Eh

Report data

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