tebuconazole_CONF58_water

Title:	tebuconazole_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466800
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF58_water
Cl	-4.424313	2.774278	-1.682520
O	0.799057	-0.353661	-0.989208
N	1.502975	-2.586701	0.642316
N	0.468410	-3.057999	-0.058761
N	0.470808	-4.085502	1.858969
C	1.766161	-0.181048	0.031106
C	2.858626	0.850231	-0.423231
C	1.135809	0.242452	1.381246
C	2.415850	-1.566380	0.149952
C	3.653078	0.329804	-1.626774
C	2.183636	2.160125	-0.848605
C	3.845274	1.157324	0.707512
C	-0.326915	-0.131997	1.650646
C	-1.342914	0.592258	0.806608
C	1.478564	-3.226953	1.798906
C	-2.254730	-0.107373	0.020766
C	-1.408091	1.984549	0.803252
C	-0.143617	-3.951604	0.695554
C	-3.206019	0.551392	-0.745035
C	-2.347765	2.662315	0.041729
C	-3.242065	1.935979	-0.728822
H	1.213035	1.324135	1.496362
H	1.744849	-0.165890	2.191943
H	2.790845	-1.916607	-0.810282
H	3.245259	-1.558534	0.852289
H	3.004988	-0.016021	-2.433141
H	4.332542	-0.482583	-1.364189
H	4.269365	1.134880	-2.029830
H	1.584325	2.044835	-1.753101
H	2.949868	2.903038	-1.073840
H	1.545703	2.586895	-0.073441
H	4.629283	1.817387	0.332422
H	3.376265	1.666942	1.549267
H	4.340768	0.263996	1.091427
H	-0.514244	0.119394	2.698009
H	-0.509140	-1.203543	1.579842
H	0.261666	0.441680	-1.074551
H	2.214380	-3.051731	2.566858
H	-2.224679	-1.190623	0.002100
H	-0.718018	2.560246	1.408387
H	-1.021768	-4.482547	0.365444
H	-3.904959	-0.012056	-1.348417
H	-2.381463	3.743394	0.054769
H	0.222376	-2.680862	-0.969668

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.734934
O2	H37	0.963660
O2	C6	1.416378
N3	C15	1.322202
N3	C9	1.454929
N3	N4	1.335648
N4	H44	1.016128
N4	C18	1.319886
N5	C18	1.322491
N5	C15	1.325249
C6	C9	1.534720
C6	C7	1.569534
C6	C8	1.549056
C7	C12	1.531783
C7	C11	1.533746
C7	C10	1.533139
C8	H22	1.090529
C8	C13	1.533737
C8	H23	1.093116
C9	H24	1.088728
C9	H25	1.086857
C10	H28	1.091060
C10	H26	1.090799
C10	H27	1.091144
C11	H30	1.090762
C11	H29	1.091136
C11	H31	1.090858
C12	H34	1.091302
C12	H32	1.091350
C12	H33	1.090060
C13	H35	1.093279
C13	H36	1.089234
C13	C14	1.506386
C14	C17	1.393820
C14	C16	1.392279
C15	H38	1.077905
C16	H39	1.083827
C16	C19	1.387578
C17	H40	1.083428
C17	C20	1.386460
C18	H41	1.077971
C19	C21	1.385151
C19	H42	1.081693
C20	H43	1.081683
C20	C21	1.386032

Solvation input


CPCM Dielectric	-0.11965759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.17522640	Eh
Nuclear Repulsion	1912.97970017	Eh
Electronic Energy	-3236.15492657	Eh
One Electron Energy	-5584.66428128	Eh
Two Electron Energy	2348.50935471	Eh
Potential Energy	-2641.66157454	Eh
Kinetic Energy	1318.48634814	Eh
Virial Ratio	2.00355626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	35.73543	-32.36844	3.36698
y	-0.17002	-3.75374	-3.92376
z	4.87862	-3.98894	0.88968
μ [Debye]			13.33512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.1752264	Eh
Dispersion correction	-0.02673055	Eh
Final Single Point Energy	-1323.20195695	Eh
CPCM Dielectric	-0.11965759	Eh
Nuclear Repulsion	1912.97970017	Eh

Report data

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