tebuconazole_CONF97_water

Title:	tebuconazole_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466816
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_CONF97_water
Cl	-5.517795	1.958806	-0.332082
O	2.727981	-0.695255	-1.594456
N	1.402954	-2.416089	0.211320
N	1.358528	-3.017639	-0.981197
N	-0.329717	-3.753580	0.178627
C	2.397220	-0.193037	-0.303505
C	3.509185	0.807198	0.176120
C	0.976718	0.396949	-0.405702
C	2.407298	-1.433977	0.598669
C	4.900846	0.280218	-0.200516
C	3.326950	2.165108	-0.508744
C	3.506238	1.018565	1.695533
C	0.288767	0.903524	0.864062
C	-1.164624	1.176329	0.595618
C	0.367151	-2.879651	0.889926
C	-1.600407	2.447555	0.235108
C	-2.105408	0.151077	0.659695
C	0.304406	-3.810684	-0.980990
C	-2.934700	2.698271	-0.052710
C	-3.443253	0.380628	0.378333
C	-3.846377	1.658132	0.021734
H	0.336271	-0.369134	-0.853636
H	0.996249	1.209628	-1.137415
H	3.377742	-1.929384	0.588265
H	2.171916	-1.187623	1.630315
H	5.657767	0.936477	0.232619
H	5.068229	0.265315	-1.276733
H	5.095790	-0.722592	0.183647
H	4.181555	2.804476	-0.280691
H	2.432996	2.689143	-0.168594
H	3.274439	2.078691	-1.596294
H	4.214066	1.810295	1.946714
H	2.538922	1.317910	2.093652
H	3.828558	0.128348	2.238037
H	0.764212	1.819498	1.214511
H	0.373227	0.171895	1.671182
H	2.533560	-0.022200	-2.257574
H	0.161436	-2.570822	1.902516
H	-0.889117	3.263003	0.179700
H	-1.793253	-0.848641	0.938222
H	0.033885	-4.412509	-1.833272
H	-3.254856	3.694089	-0.328127
H	-4.158969	-0.428267	0.439501
H	2.013796	-2.770692	-1.719125

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	1.734713
O2	H37	0.964639
O2	C6	1.424142
N3	N4	1.336388
N3	C9	1.457151
N3	C15	1.322227
N4	H44	1.017299
N4	C18	1.319126
N5	C18	1.322908
N5	C15	1.324886
C6	C9	1.534259
C6	C7	1.570661
C6	C8	1.541543
C7	C12	1.534047
C7	C11	1.531721
C7	C10	1.535019
C8	H23	1.093724
C8	C13	1.530423
C8	H22	1.094395
C9	H24	1.089632
C9	H25	1.086457
C10	H27	1.089258
C10	H26	1.091426
C10	H28	1.091427
C11	H29	1.091398
C11	H30	1.090628
C11	H31	1.092241
C12	H32	1.091306
C12	H33	1.088029
C12	H34	1.091186
C13	H35	1.089895
C13	C14	1.502941
C13	H36	1.092638
C14	C16	1.391363
C14	C17	1.392954
C15	H38	1.078440
C16	H39	1.083494
C16	C19	1.387817
C17	H40	1.083722
C17	C20	1.386249
C18	H41	1.077850
C19	H42	1.081669
C19	C21	1.385130
C20	H43	1.081805
C20	C21	1.386250

Solvation input


CPCM Dielectric	-0.12261249Eh
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	-1323.17756794	Eh
Nuclear Repulsion	1866.60019705	Eh
Electronic Energy	-3189.77776499	Eh
One Electron Energy	-5492.14058174	Eh
Two Electron Energy	2302.36281675	Eh
Potential Energy	-2641.65908660	Eh
Kinetic Energy	1318.48151866	Eh
Virial Ratio	2.00356171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	43.73989	-39.31858	4.42131
y	3.42306	-6.85697	-3.43391
z	3.84227	-4.38871	-0.54644
μ [Debye]			14.29709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17756794	Eh
Dispersion correction	-0.0250991	Eh
Final Single Point Energy	-1323.20266704	Eh
CPCM Dielectric	-0.12261249	Eh
Nuclear Repulsion	1866.60019705	Eh

Report data

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