tebuconazole_CONF21_octanol

Title:	tebuconazole_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206479
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_CONF21_octanol
Cl	4.049355	3.574759	1.174393
O	-0.696011	-0.408184	1.086444
N	-1.335721	-2.884203	-0.390966
N	-0.227059	-3.141720	0.310054
N	-0.282574	-4.397917	-1.536076
C	-1.696665	-0.467272	0.095857
C	-2.804133	0.546635	0.538394
C	-1.145242	-0.102257	-1.308443
C	-2.287815	-1.893051	0.064661
C	-3.487162	0.093000	1.834957
C	-2.172698	1.918673	0.804096
C	-3.882608	0.707802	-0.537642
C	0.349882	-0.325392	-1.558793
C	1.262783	0.645225	-0.857683
C	-1.353867	-3.637933	-1.489285
C	2.249999	0.206810	0.018791
C	1.166585	2.013633	-1.097620
C	0.374358	-4.054800	-0.414868
C	3.111252	1.094771	0.646414
C	2.013341	2.920071	-0.478540
C	2.981531	2.450456	0.394483
H	-1.352053	0.945861	-1.527762
H	-1.703734	-0.654759	-2.069401
H	-2.618948	-2.195761	1.057511
H	-3.143956	-1.953167	-0.604326
H	-2.766641	-0.146023	2.617859
H	-4.133260	-0.775190	1.691868
H	-4.125600	0.893100	2.215269
H	-1.462848	1.892089	1.629625
H	-2.953702	2.635436	1.066862
H	-1.650910	2.324160	-0.063974
H	-3.491002	1.100550	-1.476542
H	-4.403353	-0.225145	-0.761525
H	-4.641692	1.413044	-0.193073
H	0.504205	-0.218537	-2.636474
H	0.661383	-1.344399	-1.326751
H	-0.159526	-1.212390	1.052480
H	-2.156197	-3.607250	-2.209798
H	2.357133	-0.852386	0.222265
H	0.421813	2.392118	-1.787994
H	1.317908	-4.486456	-0.119219
H	3.870130	0.729392	1.325345
H	1.919391	3.978584	-0.681601

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	1.735674
O2	C6	1.409277
O2	H37	0.967325
N3	C9	1.447916
N3	N4	1.336741
N3	C15	1.332195
N4	C18	1.311842
N5	C18	1.344022
N5	C15	1.314319
C6	C7	1.565354
C6	C8	1.552212
C6	C9	1.543787
C7	C10	1.534076
C7	C11	1.533557
C7	C12	1.531971
C8	C13	1.532273
C8	H23	1.093722
C8	H22	1.090607
C9	H24	1.089511
C9	H25	1.088180
C10	H28	1.091971
C10	H27	1.091637
C10	H26	1.090513
C11	H30	1.092137
C11	H31	1.090976
C11	H29	1.089078
C12	H34	1.091926
C12	H33	1.091645
C12	H32	1.090477
C13	C14	1.505670
C13	H35	1.093906
C13	H36	1.090528
C14	C17	1.392611
C14	C16	1.391046
C15	H38	1.078802
C16	C19	1.387134
C16	H39	1.083871
C17	C20	1.386321
C17	H40	1.083768
C18	H41	1.078898
C19	C21	1.384983
C19	H42	1.081825
C20	C21	1.385676
C20	H43	1.081901

Solvation input


CPCM Dielectric	-0.02564173Eh
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	-1322.73672598	Eh
Nuclear Repulsion	1886.18736683	Eh
Electronic Energy	-3208.92409282	Eh
One Electron Energy	-5554.23227987	Eh
Two Electron Energy	2345.30818705	Eh
Potential Energy	-2640.91225689	Eh
Kinetic Energy	1318.17553090	Eh
Virial Ratio	2.00346023
Dispersion correction	-0.025525090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.12916	31.88264	-2.24653
y	-4.28385	3.86875	-0.41511
z	-3.58646	2.56835	-1.01811
μ [Debye]			6.35741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73672598	Eh
Final Single Point Energy	-1322.76225107
CPCM Dielectric	-0.02564173	Eh
Nuclear Repulsion	1886.18736683	Eh
Dispersion correction	-0.025525090	Eh

Report data

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