tebuconazole_CONF84_octanol

Title:	tebuconazole_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433618
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF84_octanol
Cl	4.850220	4.444307	-1.175751
O	-1.283395	-0.774082	1.816113
N	-1.859460	-3.157745	0.146836
N	-2.043877	-3.467942	1.432151
N	-3.142618	-4.907528	0.127228
C	-1.389748	-0.685042	0.410302
C	-2.819194	-0.157212	0.007044
C	-0.300555	0.313002	-0.030710
C	-1.021414	-2.040555	-0.231900
C	-3.949348	-0.977011	0.647818
C	-2.996656	1.288973	0.495444
C	-3.027741	-0.176573	-1.510017
C	1.140669	-0.049127	0.350269
C	2.083993	1.061769	-0.016677
C	-2.515394	-4.026886	-0.620585
C	2.172246	2.214096	0.762049
C	2.868816	0.984137	-1.163124
C	-2.825047	-4.519315	1.374371
C	3.016339	3.257025	0.414417
C	3.721715	2.015886	-1.528317
C	3.787000	3.147635	-0.733086
H	-0.521209	1.279563	0.425093
H	-0.353333	0.467988	-1.111204
H	-1.038841	-1.973588	-1.318011
H	-0.004169	-2.306966	0.053675
H	-4.902530	-0.480916	0.453899
H	-3.854090	-1.054751	1.731210
H	-4.047581	-1.981126	0.238084
H	-4.043569	1.584371	0.400575
H	-2.418161	2.007660	-0.086929
H	-2.722982	1.405499	1.545609
H	-2.262130	0.382902	-2.050318
H	-3.054157	-1.187620	-1.921640
H	-3.987323	0.282788	-1.757325
H	1.470273	-0.958097	-0.155688
H	1.198384	-0.245355	1.422775
H	-1.646645	-1.622538	2.110358
H	-2.508327	-3.984570	-1.698540
H	1.575808	2.302944	1.662589
H	2.821666	0.099173	-1.786662
H	-3.171545	-5.023058	2.263212
H	3.073746	4.141955	1.034016
H	4.327086	1.931980	-2.420893

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734286
O2	C6	1.412637
O2	H37	0.968715
N3	C15	1.332138
N3	N4	1.335016
N3	C9	1.447023
N4	C18	1.311087
N5	C15	1.314597
N5	C18	1.344220
C6	C8	1.541728
C6	C9	1.544509
C6	C7	1.576242
C7	C12	1.531451
C7	C11	1.536710
C7	C10	1.536200
C8	C13	1.534082
C8	H23	1.092828
C8	H22	1.091185
C9	H24	1.088313
C9	H25	1.089640
C10	H27	1.090347
C10	H26	1.091912
C10	H28	1.088935
C11	H29	1.091919
C11	H31	1.091477
C11	H30	1.091021
C12	H34	1.092232
C12	H32	1.091374
C12	H33	1.091947
C13	H36	1.091836
C13	H35	1.091264
C13	C14	1.502864
C14	C17	1.391515
C14	C16	1.393578
C15	H38	1.078808
C16	C19	1.386017
C16	H39	1.083792
C17	C20	1.387555
C17	H40	1.083598
C18	H41	1.078822
C19	H42	1.081804
C19	C21	1.386596
C20	C21	1.384742
C20	H43	1.081761

Solvation input


CPCM Dielectric	-0.02536126Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73951033	Eh
Nuclear Repulsion	1800.34915142	Eh
Electronic Energy	-3123.08866174	Eh
One Electron Energy	-5382.06411655	Eh
Two Electron Energy	2258.97545480	Eh
Potential Energy	-2640.90174989	Eh
Kinetic Energy	1318.16223956	Eh
Virial Ratio	2.00347246
Dispersion correction	-0.023194881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.13725	30.81018	-0.32707
y	-10.57220	10.23845	-0.33375
z	1.09667	-2.24491	-1.14824
μ [Debye]			3.15101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73951033	Eh
Final Single Point Energy	-1322.76270521
CPCM Dielectric	-0.02536126	Eh
Nuclear Repulsion	1800.34915142	Eh
Dispersion correction	-0.023194881	Eh

Report data

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