tebuconazole_CONF18_water

Title:	tebuconazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433598
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_CONF18_water
Cl	4.101929	3.355163	1.254839
O	-0.718046	-0.302637	1.070196
N	-1.279080	-2.821564	-0.357058
N	-0.163199	-3.056774	0.342969
N	-0.116224	-4.181424	-1.593088
C	-1.735924	-0.419499	0.098994
C	-2.877826	0.552602	0.546536
C	-1.229550	-0.051558	-1.320242
C	-2.265699	-1.869980	0.103361
C	-3.524786	0.084846	1.856765
C	-2.305653	1.955136	0.786621
C	-3.976791	0.651679	-0.515964
C	0.253646	-0.276266	-1.634481
C	1.207844	0.629376	-0.903324
C	-1.229730	-3.488604	-1.507464
C	2.245615	0.109521	-0.136221
C	1.097585	2.014327	-1.000393
C	0.500276	-3.873165	-0.439881
C	3.141427	0.934959	0.528403
C	1.979349	2.857886	-0.343266
C	2.995825	2.307967	0.422298
H	-1.442828	0.997960	-1.526362
H	-1.815700	-0.601112	-2.062212
H	-2.564348	-2.169148	1.106498
H	-3.130533	-1.978002	-0.547317
H	-4.194024	0.859911	2.232954
H	-2.787791	-0.112997	2.634658
H	-4.131209	-0.812489	1.728354
H	-3.111619	2.631212	1.078213
H	-1.838651	2.382460	-0.101733
H	-1.565186	1.966394	1.584876
H	-4.460835	-0.306763	-0.713405
H	-4.757756	1.332331	-0.171107
H	-3.613455	1.041497	-1.467397
H	0.369752	-0.098521	-2.707227
H	0.561184	-1.311568	-1.485543
H	-0.123573	-1.062062	1.004150
H	-2.022151	-3.457048	-2.238156
H	2.361582	-0.964632	-0.047081
H	0.311331	2.455228	-1.601236
H	1.463949	-4.267514	-0.158732
H	3.937950	0.508612	1.122933
H	1.873688	3.930810	-0.430493

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	1.735860
O2	H37	0.966688
O2	C6	1.411724
N3	C15	1.330719
N3	C9	1.446000
N3	N4	1.338115
N4	C18	1.311315
N5	C15	1.314240
N5	C18	1.343496
C6	C9	1.544207
C6	C7	1.564997
C6	C8	1.551137
C7	C10	1.534292
C7	C11	1.533664
C7	C12	1.531812
C8	C13	1.532681
C8	H23	1.093664
C8	H22	1.090624
C9	H24	1.088566
C9	H25	1.087653
C10	H26	1.090928
C10	H27	1.089688
C10	H28	1.090618
C11	H31	1.088866
C11	H29	1.091644
C11	H30	1.090811
C12	H34	1.090503
C12	H33	1.091842
C12	H32	1.091738
C13	H35	1.093553
C13	H36	1.090235
C13	C14	1.505082
C14	C16	1.391282
C14	C17	1.392720
C15	H38	1.078349
C16	C19	1.387643
C16	H39	1.084066
C17	H40	1.083329
C17	C20	1.385971
C18	H41	1.078527
C19	H42	1.081520
C19	C21	1.384778
C20	H43	1.081637
C20	C21	1.386262

Solvation input


CPCM Dielectric	-0.03031633Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72736839	Eh
Nuclear Repulsion	1895.12025801	Eh
Electronic Energy	-3217.84762640	Eh
One Electron Energy	-5572.11132485	Eh
Two Electron Energy	2354.26369845	Eh
Potential Energy	-2640.92702891	Eh
Kinetic Energy	1318.19966052	Eh
Virial Ratio	2.00343477
Dispersion correction	-0.025839970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08858	32.68231	-2.40627
y	-3.63491	3.24881	-0.38610
z	-3.94350	2.80359	-1.13991
μ [Debye]			6.83862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72736839	Eh
Final Single Point Energy	-1322.75320836
CPCM Dielectric	-0.03031633	Eh
Nuclear Repulsion	1895.12025801	Eh
Dispersion correction	-0.025839970	Eh

Report data

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