tebuconazole_CONF93_octanol

Title:	tebuconazole_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206434
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF93_octanol
Cl	5.306315	2.570425	-0.169977
O	-2.543608	-0.634071	1.874259
N	-1.208534	-2.564675	0.258536
N	-0.198672	-2.865908	-0.563203
N	0.073401	-3.892792	1.404058
C	-2.336244	-0.345409	0.498709
C	-3.559682	0.489500	-0.024667
C	-0.964641	0.354647	0.379313
C	-2.312604	-1.728373	-0.169244
C	-4.850143	-0.338351	0.060250
C	-3.756375	1.734000	0.849309
C	-3.401877	0.957551	-1.474535
C	-0.276960	0.463358	-0.988044
C	1.122172	0.987983	-0.819106
C	-1.033794	-3.187487	1.426948
C	1.393511	2.350211	-0.908547
C	2.175574	0.126271	-0.522952
C	0.545576	-3.659486	0.165221
C	2.674167	2.846452	-0.711472
C	3.462281	0.601382	-0.321694
C	3.700201	1.963589	-0.417104
H	-0.284478	-0.187973	1.043078
H	-1.038777	1.358152	0.810075
H	-3.232127	-2.265286	0.058776
H	-2.247466	-1.650964	-1.251826
H	-5.712162	0.309009	-0.113810
H	-4.985401	-0.799577	1.039209
H	-4.898037	-1.124863	-0.695220
H	-4.560083	2.347203	0.436858
H	-2.870003	2.369694	0.891849
H	-4.046393	1.487422	1.871965
H	-4.360595	1.331175	-1.840701
H	-2.694639	1.780474	-1.574352
H	-3.093410	0.162527	-2.155986
H	-0.822608	1.125881	-1.655995
H	-0.236324	-0.511801	-1.474193
H	-2.301169	0.135853	2.399389
H	-1.727221	-3.111373	2.247842
H	0.594231	3.044494	-1.140205
H	1.992704	-0.939455	-0.453487
H	1.458195	-4.091399	-0.215830
H	2.864771	3.908449	-0.789388
H	4.267336	-0.085161	-0.096319

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	1.734625
O2	C6	1.420726
O2	H37	0.962975
N3	C9	1.449609
N3	N4	1.336345
N3	C15	1.335521
N4	C18	1.309302
N5	C18	1.346142
N5	C15	1.312958
C6	C7	1.570922
C6	C8	1.544548
C6	C9	1.536004
C7	C10	1.535525
C7	C11	1.533396
C7	C12	1.531696
C8	C13	1.534402
C8	H23	1.094566
C8	H22	1.094368
C9	H24	1.088940
C9	H25	1.087299
C10	H26	1.091993
C10	H28	1.091618
C10	H27	1.090589
C11	H29	1.091824
C11	H30	1.091591
C11	H31	1.091209
C12	H32	1.092160
C12	H34	1.091600
C12	H33	1.089656
C13	C14	1.503776
C13	H36	1.090379
C13	H35	1.087579
C14	C17	1.392807
C14	C16	1.391866
C15	H38	1.077266
C16	C19	1.387506
C16	H39	1.083763
C17	C20	1.386308
C17	H40	1.083531
C18	H41	1.079177
C19	C21	1.385224
C19	H42	1.081776
C20	C21	1.386116
C20	H43	1.081780

Solvation input


CPCM Dielectric	-0.02513205Eh
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	-1322.73691818	Eh
Nuclear Repulsion	1840.43183764	Eh
Electronic Energy	-3163.16875583	Eh
One Electron Energy	-5462.34901538	Eh
Two Electron Energy	2299.18025955	Eh
Potential Energy	-2640.90673053	Eh
Kinetic Energy	1318.16981234	Eh
Virial Ratio	2.00346473
Dispersion correction	-0.024224918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.84365	40.51442	-2.32922
y	0.89504	0.40655	1.30159
z	-2.28950	1.95216	-0.33734
μ [Debye]			6.83607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73691818	Eh
Final Single Point Energy	-1322.7611431
CPCM Dielectric	-0.02513205	Eh
Nuclear Repulsion	1840.43183764	Eh
Dispersion correction	-0.024224918	Eh

Report data

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