tebuthiuron_CONF3_octanol

Title:	tebuthiuron_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402644
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_octanol
S	-0.852809	-1.214453	-0.011565
O	4.097409	-0.705303	-0.001468
N	-1.004150	1.309973	0.003079
N	1.820605	-0.804988	-0.008172
N	0.314918	1.036477	0.002096
N	2.970070	1.240135	0.014319
C	-3.263166	0.285010	0.002175
C	-1.759867	0.271310	-0.003459
C	-3.758003	1.729600	-0.032663
C	-3.767372	-0.401249	1.276681
C	-3.781860	-0.466697	-1.228441
C	0.579944	-0.234419	-0.005098
C	1.878520	-2.258993	-0.022712
C	3.041368	-0.091651	0.001645
C	4.169080	2.042431	0.025605
H	-4.848897	1.738116	-0.027929
H	-3.417093	2.297845	0.832781
H	-3.424853	2.251759	-0.929685
H	-4.857561	-0.369402	1.310495
H	-3.472564	-1.451484	1.323615
H	-3.390392	0.093431	2.173041
H	-3.490627	-1.519088	-1.222774
H	-4.872257	-0.434227	-1.251693
H	-3.414151	-0.021552	-2.154139
H	1.400611	-2.659836	-0.917834
H	1.400673	-2.678436	0.863972
H	2.913532	-2.577856	-0.025951
H	2.062300	1.691337	0.015505
H	4.784452	1.873137	-0.858947
H	4.780258	1.854081	0.909198
H	3.872244	3.087678	0.036330

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	1.735883
S1	C8	1.740779
O2	C14	1.221393
N3	C8	1.284512
N3	N5	1.347123
N4	C14	1.413934
N4	C12	1.365576
N4	C13	1.455231
N5	C12	1.298255
N6	C14	1.333753
N6	H28	1.013721
N6	C15	1.442717
C7	C8	1.503372
C7	C9	1.527389
C7	C10	1.532821
C7	C11	1.532489
C9	H18	1.090086
C9	H16	1.090938
C9	H17	1.090007
C10	H21	1.091001
C10	H20	1.091837
C10	H19	1.091178
C11	H22	1.091960
C11	H24	1.091000
C11	H23	1.091128
C13	H27	1.083021
C13	H25	1.091016
C13	H26	1.091091
C15	H30	1.090757
C15	H31	1.086631
C15	H29	1.090768

Solvation input


CPCM Dielectric	-0.02117981Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1045.11921642	Eh
Nuclear Repulsion	1168.25473645	Eh
Electronic Energy	-2213.37395288	Eh
One Electron Energy	-3748.30632946	Eh
Two Electron Energy	1534.93237658	Eh
Potential Energy	-2086.76491345	Eh
Kinetic Energy	1041.64569703	Eh
Virial Ratio	2.00333465
Dispersion correction	-0.012416444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10557	11.15449	-1.95108
y	2.85761	-3.51311	-0.65550
z	0.07128	-0.07261	-0.00133
μ [Debye]			5.23166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11921642	Eh
Final Single Point Energy	-1045.13163287
CPCM Dielectric	-0.02117981	Eh
Nuclear Repulsion	1168.25473645	Eh
Dispersion correction	-0.012416444	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License