tebuthiuron_CONF5_octanol

Title:	tebuthiuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402642
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_CONF5_octanol
S	-0.411258	0.124272	-0.748362
O	2.070775	0.214861	-1.445494
N	-1.578784	-0.236737	1.472464
N	1.861442	-0.145299	0.784688
N	-0.259863	-0.291869	1.752948
N	3.948199	-0.008662	-0.198944
C	-3.240889	0.085550	-0.317115
C	-1.838374	-0.028915	0.228581
C	-3.909746	1.308091	0.319355
C	-4.015966	-1.182385	0.052066
C	-3.227052	0.247983	-1.836449
C	0.488993	-0.123572	0.709031
C	2.485775	-0.360500	2.082321
C	2.618486	0.032951	-0.364766
C	4.885019	0.151729	-1.284905
H	-3.373272	2.227818	0.078687
H	-4.931856	1.413718	-0.050034
H	-3.951905	1.218372	1.405037
H	-5.041189	-1.117390	-0.317554
H	-3.559794	-2.071073	-0.388036
H	-4.056932	-1.325745	1.131661
H	-2.703793	1.153480	-2.151695
H	-2.767699	-0.605962	-2.338798
H	-4.249460	0.326770	-2.208717
H	3.080009	-1.274444	2.083983
H	1.715018	-0.463637	2.836764
H	3.112812	0.487312	2.358734
H	4.345802	-0.167026	0.711134
H	5.540069	1.004050	-1.103938
H	4.356628	0.319492	-2.218065
H	5.502284	-0.739969	-1.395709

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	1.730859
S1	C8	1.736244
O2	C14	1.225174
N3	C8	1.287564
N3	N5	1.349542
N4	C12	1.374704
N4	C13	1.456006
N4	C14	1.387852
N5	C12	1.295713
N6	C14	1.340659
N6	C15	1.443145
N6	H28	1.005688
C7	C11	1.528055
C7	C9	1.532015
C7	C10	1.531241
C7	C8	1.509283
C9	H17	1.091931
C9	H16	1.091615
C9	H18	1.090198
C10	H21	1.089842
C10	H20	1.091581
C10	H19	1.091753
C11	H22	1.092293
C11	H24	1.090921
C11	H23	1.092054
C13	H25	1.090142
C13	H26	1.083461
C13	H27	1.090121
C15	H29	1.090087
C15	H30	1.085417
C15	H31	1.090146

Solvation input


CPCM Dielectric	-0.02751716Eh
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	-1045.11790137	Eh
Nuclear Repulsion	1172.56720808	Eh
Electronic Energy	-2217.68510945	Eh
One Electron Energy	-3758.07381380	Eh
Two Electron Energy	1540.38870434	Eh
Potential Energy	-2086.75507284	Eh
Kinetic Energy	1041.63717146	Eh
Virial Ratio	2.00334160
Dispersion correction	-0.012076147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44897	8.66308	2.21411
y	0.36941	-0.37360	-0.00419
z	-1.43117	1.36267	-0.06850
μ [Debye]			5.63053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11790137	Eh
Final Single Point Energy	-1045.12997752
CPCM Dielectric	-0.02751716	Eh
Nuclear Repulsion	1172.56720808	Eh
Dispersion correction	-0.012076147	Eh

Report data

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