tebuconazole_CONF26_octanol

Title:	tebuconazole_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206473
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_CONF26_octanol
Cl	5.039786	0.544955	-0.594726
O	-1.534920	0.462250	1.479412
N	-0.642618	-1.896196	-0.013689
N	-0.363193	-2.030871	1.284731
N	-0.311919	-4.020779	0.278366
C	-1.864432	0.338573	0.114129
C	-3.360731	-0.127150	-0.022835
C	-1.660969	1.728331	-0.542378
C	-0.860447	-0.594276	-0.609244
C	-4.283614	0.838760	0.733532
C	-3.801292	-0.169380	-1.488490
C	-3.593671	-1.514897	0.588880
C	-0.576148	2.626392	0.070696
C	0.837831	2.133447	-0.067656
C	-0.602334	-3.090261	-0.602323
C	1.505715	2.257081	-1.285098
C	1.508595	1.518636	0.986640
C	-0.178520	-3.322064	1.417975
C	2.793662	1.774302	-1.458087
C	2.798635	1.031368	0.834889
C	3.429951	1.158705	-0.391443
H	-2.586348	2.301918	-0.496099
H	-1.458428	1.599073	-1.609608
H	-1.174219	-0.763621	-1.637144
H	0.108653	-0.100843	-0.659096
H	-5.311168	0.473785	0.686726
H	-4.295957	1.846073	0.315780
H	-4.016472	0.918904	1.786992
H	-4.855519	-0.447376	-1.553371
H	-3.250602	-0.908364	-2.074377
H	-3.697641	0.794849	-1.989081
H	-3.117901	-2.320540	0.031397
H	-3.262790	-1.574064	1.626701
H	-4.662835	-1.737051	0.586989
H	-0.804131	2.814310	1.119194
H	-0.654883	3.592518	-0.434092
H	-1.168570	-0.375359	1.803428
H	-0.791247	-3.233792	-1.654822
H	1.011991	2.737549	-2.122249
H	1.015884	1.404861	1.943137
H	0.061869	-3.769471	2.369835
H	3.293067	1.880139	-2.412081
H	3.300673	0.553416	1.665604

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	1.734815
O2	C6	1.409919
O2	H37	0.969942
N3	C9	1.448147
N3	N4	1.334957
N3	C15	1.331880
N4	C18	1.311121
N5	C18	1.343394
N5	C15	1.313704
C6	C7	1.573076
C6	C8	1.550428
C6	C9	1.549665
C7	C10	1.535183
C7	C12	1.534372
C7	C11	1.531020
C8	C13	1.535972
C8	H23	1.093943
C8	H22	1.089711
C9	H25	1.088630
C9	H24	1.087984
C10	H26	1.091451
C10	H27	1.090573
C10	H28	1.089755
C11	H29	1.092193
C11	H30	1.092072
C11	H31	1.091363
C12	H34	1.092002
C12	H33	1.090897
C12	H32	1.089130
C13	C14	1.503819
C13	H36	1.092890
C13	H35	1.089329
C14	C16	1.394102
C14	C17	1.392644
C15	H38	1.078908
C16	C19	1.386293
C16	H39	1.084175
C17	C20	1.387322
C17	H40	1.081941
C18	H41	1.078887
C19	C21	1.386201
C19	H42	1.081994
C20	C21	1.385159
C20	H43	1.081928

Solvation input


CPCM Dielectric	-0.02249105Eh
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	-1322.73497584	Eh
Nuclear Repulsion	1898.22161807	Eh
Electronic Energy	-3220.95659391	Eh
One Electron Energy	-5578.17803874	Eh
Two Electron Energy	2357.22144483	Eh
Potential Energy	-2640.91278378	Eh
Kinetic Energy	1318.17780794	Eh
Virial Ratio	2.00345717
Dispersion correction	-0.025638985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.12154	39.79558	-1.32595
y	4.55151	-3.77216	0.77935
z	-1.76617	0.38334	-1.38283
μ [Debye]			5.25714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73497584	Eh
Final Single Point Energy	-1322.76061482
CPCM Dielectric	-0.02249105	Eh
Nuclear Repulsion	1898.22161807	Eh
Dispersion correction	-0.025638985	Eh

Report data

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