tebuthiuron_CONF4_octanol

Title:	tebuthiuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402643
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_CONF4_octanol
S	-0.419250	0.594510	-0.442871
O	2.055484	1.150258	-0.892144
N	-1.578535	-1.197407	0.929820
N	1.859475	-0.650884	0.473513
N	-0.255567	-1.427123	1.088797
N	3.940697	0.144629	-0.143911
C	-3.228023	0.279889	-0.180648
C	-1.844595	-0.194318	0.169953
C	-3.388798	1.739604	0.259061
C	-4.268174	-0.583567	0.529567
C	-3.425606	0.175167	-1.697639
C	0.487566	-0.587569	0.441211
C	2.491080	-1.701454	1.260007
C	2.610137	0.277608	-0.235213
C	4.868220	1.018707	-0.820796
H	-2.689207	2.404361	-0.252023
H	-4.395566	2.092450	0.028736
H	-3.232405	1.853201	1.333194
H	-4.165394	-0.535529	1.614154
H	-5.269139	-0.230830	0.274913
H	-4.199603	-1.630905	0.233824
H	-2.727479	0.808150	-2.249325
H	-3.293013	-0.850169	-2.047007
H	-4.434019	0.492968	-1.969055
H	1.723927	-2.307811	1.726667
H	3.109348	-1.278601	2.051809
H	3.094842	-2.353433	0.628511
H	4.344643	-0.592857	0.407692
H	5.489862	0.455962	-1.517385
H	5.519368	1.517422	-0.102916
H	4.332343	1.779005	-1.379767

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	1.732405
S1	C8	1.740520
O2	C14	1.225037
N3	C8	1.286224
N3	N5	1.352142
N4	C12	1.373749
N4	C13	1.456432
N4	C14	1.388482
N5	C12	1.294784
N6	C15	1.443082
N6	C14	1.340302
N6	H28	1.005646
C7	C11	1.533384
C7	C9	1.532958
C7	C8	1.503884
C7	C10	1.527048
C9	H18	1.091387
C9	H17	1.091390
C9	H16	1.092033
C10	H20	1.091422
C10	H19	1.090505
C10	H21	1.090451
C11	H22	1.091974
C11	H24	1.091586
C11	H23	1.091308
C13	H26	1.089959
C13	H25	1.083496
C13	H27	1.090134
C15	H30	1.089983
C15	H31	1.085203
C15	H29	1.090118

Solvation input


CPCM Dielectric	-0.02790310Eh
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	-1045.11837294	Eh
Nuclear Repulsion	1173.37617396	Eh
Electronic Energy	-2218.49454690	Eh
One Electron Energy	-3759.68983231	Eh
Two Electron Energy	1541.19528540	Eh
Potential Energy	-2086.75777103	Eh
Kinetic Energy	1041.63939809	Eh
Virial Ratio	2.00333990
Dispersion correction	-0.012081464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.28820	8.53810	2.24990
y	1.48322	-1.42320	0.06002
z	-1.12321	1.04439	-0.07882
μ [Debye]			5.72434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11837294	Eh
Final Single Point Energy	-1045.1304544
CPCM Dielectric	-0.0279031	Eh
Nuclear Repulsion	1173.37617396	Eh
Dispersion correction	-0.012081464	Eh

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