tebuconazole_CONF1_water

Title:	tebuconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433611
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF1_water
Cl	4.887014	0.353595	0.589652
O	-1.591882	0.517173	1.233972
N	-0.625696	-1.902289	-0.046214
N	0.242129	-1.576166	0.919697
N	1.278653	-2.732503	-0.691331
C	-2.218783	0.011881	0.073773
C	-3.741269	0.337939	0.236823
C	-1.638606	0.646600	-1.224878
C	-2.020284	-1.518317	0.013000
C	-4.288079	-0.180452	1.573092
C	-3.953966	1.855995	0.212598
C	-4.574405	-0.291663	-0.884582
C	-0.718943	1.857286	-1.034877
C	0.682887	1.503857	-0.614624
C	0.011132	-2.580358	-0.999099
C	1.504585	0.776422	-1.474094
C	1.203666	1.885280	0.618075
C	1.367295	-2.085008	0.482494
C	2.796253	0.425765	-1.118739
C	2.495154	1.543306	0.994863
C	3.279773	0.810812	0.121353
H	-2.456294	0.950069	-1.878271
H	-1.095046	-0.101914	-1.808202
H	-2.466901	-2.008713	0.877355
H	-2.485852	-1.931661	-0.879125
H	-5.348121	0.068712	1.651707
H	-3.786678	0.268102	2.429345
H	-4.216433	-1.264593	1.672038
H	-3.413474	2.358304	1.015161
H	-5.014358	2.079080	0.347597
H	-3.653735	2.311378	-0.732043
H	-5.612624	0.033084	-0.796001
H	-4.237755	-0.004949	-1.881856
H	-4.583050	-1.381914	-0.838761
H	-1.153678	2.568685	-0.332443
H	-0.665737	2.374667	-1.996371
H	-0.709565	0.125839	1.315336
H	-0.485731	-2.952840	-1.880855
H	1.132291	0.470323	-2.444809
H	0.594926	2.458933	1.305862
H	2.283020	-1.998045	1.045191
H	3.413388	-0.144807	-1.799318
H	2.879149	1.845122	1.959943

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	1.735389
O2	C6	1.412228
O2	H37	0.968631
N3	C15	1.331660
N3	N4	1.338828
N3	C9	1.447694
N4	C18	1.309987
N5	C18	1.343493
N5	C15	1.313194
C6	C9	1.544215
C6	C7	1.565523
C6	C8	1.557552
C7	C11	1.533076
C7	C10	1.534062
C7	C12	1.532339
C8	H23	1.093617
C8	H22	1.089784
C8	C13	1.532201
C9	H24	1.089525
C9	H25	1.087885
C10	H26	1.091766
C10	H28	1.091002
C10	H27	1.088932
C11	H31	1.090807
C11	H29	1.090208
C11	H30	1.091981
C12	H33	1.090914
C12	H32	1.091424
C12	H34	1.091248
C13	C14	1.505540
C13	H36	1.093154
C13	H35	1.090182
C14	C16	1.393929
C14	C17	1.391489
C15	H38	1.078475
C16	C19	1.384790
C16	H39	1.083784
C17	C20	1.388113
C17	H40	1.082910
C18	H41	1.078306
C19	C21	1.385598
C19	H42	1.081479
C20	C21	1.383905
C20	H43	1.081630

Solvation input


CPCM Dielectric	-0.02840103Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.72768559	Eh
Nuclear Repulsion	1942.88841572	Eh
Electronic Energy	-3265.61610131	Eh
One Electron Energy	-5667.87530153	Eh
Two Electron Energy	2402.25920023	Eh
Potential Energy	-2640.92596710	Eh
Kinetic Energy	1318.19828152	Eh
Virial Ratio	2.00343606
Dispersion correction	-0.027807130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.18611	42.76459	-2.42152
y	5.24114	-5.37161	-0.13047
z	-4.39543	3.00719	-1.38824
μ [Debye]			7.10250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72768559	Eh
Final Single Point Energy	-1322.75549272
CPCM Dielectric	-0.02840103	Eh
Nuclear Repulsion	1942.88841572	Eh
Dispersion correction	-0.027807130	Eh

Report data

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