tebuconazole_CONF17_water

Title:	tebuconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466787
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_CONF17_water
Cl	-4.800042	0.025696	1.220842
O	2.997618	-0.803906	-1.243499
N	0.493258	-1.617579	-0.243932
N	0.799797	-2.334372	-1.329800
N	-1.278072	-2.756739	-0.837511
C	2.307838	0.106569	-0.384972
C	3.351613	0.858142	0.525962
C	1.471710	1.016035	-1.310048
C	1.448424	-0.801503	0.499103
C	2.732819	1.396467	1.822379
C	4.483183	-0.094498	0.938030
C	3.985800	2.028292	-0.232749
C	0.515801	2.074287	-0.745885
C	-0.799394	1.551420	-0.233967
C	-0.769820	-1.895097	0.032089
C	-1.725014	1.001029	-1.120394
C	-1.146070	1.622017	1.111696
C	-0.283486	-3.003433	-1.674330
C	-2.954555	0.533147	-0.685364
C	-2.370413	1.153159	1.569938
C	-3.266742	0.612787	0.663470
H	0.900160	0.375501	-1.988127
H	2.181441	1.534728	-1.958460
H	2.074220	-1.480963	1.078523
H	0.844717	-0.229403	1.196707
H	3.473382	2.004481	2.344708
H	2.443637	0.598156	2.508013
H	1.860482	2.026546	1.660822
H	5.129489	0.415381	1.654704
H	5.109676	-0.393497	0.098541
H	4.121127	-0.999799	1.428355
H	4.414017	1.722205	-1.189918
H	3.280053	2.837534	-0.422720
H	4.799782	2.444881	0.363009
H	0.301829	2.755355	-1.573135
H	0.997650	2.684309	0.015962
H	3.460268	-0.306722	-1.929801
H	-1.277662	-1.472085	0.884825
H	-1.487578	0.939285	-2.176002
H	-0.451827	2.050500	1.824150
H	-0.312917	-3.650657	-2.535658
H	-3.658194	0.112887	-1.391297
H	-2.617236	1.216689	2.621140
H	1.717487	-2.219674	-1.763387

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	1.733882
O2	H37	0.965530
O2	C6	1.428926
N3	C15	1.322335
N3	N4	1.336738
N3	C9	1.459597
N4	C18	1.319032
N4	H44	1.021425
N5	C15	1.325500
N5	C18	1.322999
C6	C9	1.531266
C6	C8	1.543374
C6	C7	1.576112
C7	C10	1.534079
C7	C12	1.532020
C7	C11	1.535504
C8	H23	1.092336
C8	C13	1.533603
C8	H22	1.093958
C9	H24	1.090419
C9	H25	1.085547
C10	H27	1.091339
C10	H28	1.088151
C10	H26	1.091303
C11	H29	1.091471
C11	H31	1.091363
C11	H30	1.089328
C12	H34	1.091348
C12	H33	1.090431
C12	H32	1.092351
C13	H36	1.088447
C13	C14	1.505054
C13	H35	1.092694
C14	C16	1.394796
C14	C17	1.391394
C15	H38	1.078889
C16	C19	1.385617
C16	H39	1.083742
C17	H40	1.083126
C17	C20	1.388823
C18	H41	1.077799
C19	C21	1.386779
C19	H42	1.081697
C20	C21	1.384591
C20	H43	1.081658

Solvation input


CPCM Dielectric	-0.11281534Eh
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	-1323.17439445	Eh
Nuclear Repulsion	1955.10974199	Eh
Electronic Energy	-3278.28413643	Eh
One Electron Energy	-5668.38703637	Eh
Two Electron Energy	2390.10289993	Eh
Potential Energy	-2641.65598100	Eh
Kinetic Energy	1318.48158655	Eh
Virial Ratio	2.00355925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.52074	-37.95179	3.56894
y	11.74305	-13.20363	-1.46059
z	-0.94466	-0.80412	-1.74878
μ [Debye]			10.76262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17439445	Eh
Dispersion correction	-0.02836577	Eh
Final Single Point Energy	-1323.20276022	Eh
CPCM Dielectric	-0.11281534	Eh
Nuclear Repulsion	1955.10974199	Eh

Report data

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