tebuconazole_CONF28_water

Title:	tebuconazole_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206389
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_CONF28_water
Cl	4.088369	3.687137	0.813141
O	-0.667780	-0.423047	1.178531
N	-1.419081	-2.938285	-0.155265
N	-0.368451	-3.257275	0.610575
N	-0.333103	-4.443627	-1.289212
C	-1.658786	-0.486075	0.173867
C	-2.710484	0.614154	0.529300
C	-1.063485	-0.250568	-1.240090
C	-2.327156	-1.876837	0.223682
C	-3.763440	0.759511	-0.573629
C	-3.435988	0.287551	1.840481
C	-2.006623	1.964040	0.712226
C	0.429072	-0.549778	-1.423644
C	1.343131	0.500571	-0.851612
C	-1.375339	-3.643202	-1.282983
C	2.262651	0.202910	0.148308
C	1.304038	1.806681	-1.334027
C	0.248598	-4.160553	-0.112186
C	3.111832	1.170920	0.664915
C	2.140530	2.791081	-0.831345
C	3.038380	2.463063	0.171836
H	-1.222569	0.784315	-1.544598
H	-1.626222	-0.837764	-1.970721
H	-2.688330	-2.099628	1.226312
H	-3.175574	-1.934688	-0.454964
H	-4.491874	1.518849	-0.283360
H	-4.323234	-0.160713	-0.749225
H	-3.338094	1.075905	-1.526192
H	-2.742246	0.064739	2.651403
H	-4.125873	-0.552497	1.743765
H	-4.034342	1.145700	2.152175
H	-2.751041	2.737868	0.910134
H	-1.313536	1.955535	1.551908
H	-1.448115	2.276844	-0.171162
H	0.609275	-0.610399	-2.500023
H	0.709564	-1.527377	-1.028799
H	-0.171427	-1.252395	1.189161
H	-2.122326	-3.560006	-2.056263
H	2.327399	-0.805719	0.538738
H	0.610690	2.071201	-2.123748
H	1.154003	-4.635369	0.231301
H	3.817007	0.916779	1.444639
H	2.091760	3.798721	-1.221386

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	1.735542
O2	C6	1.412592
O2	H37	0.966591
N3	C9	1.447368
N3	N4	1.338689
N3	C15	1.330627
N4	C18	1.311123
N5	C18	1.343092
N5	C15	1.314144
C6	C7	1.562980
C6	C8	1.552134
C6	C9	1.543833
C7	C11	1.533695
C7	C12	1.533321
C7	C10	1.531763
C8	C13	1.533279
C8	H23	1.093295
C8	H22	1.090420
C9	H24	1.088738
C9	H25	1.087989
C10	H26	1.091543
C10	H27	1.091337
C10	H28	1.090138
C11	H31	1.091604
C11	H30	1.091318
C11	H29	1.090192
C12	H32	1.091850
C12	H34	1.090941
C12	H33	1.088810
C13	C14	1.505310
C13	H35	1.093042
C13	H36	1.090999
C14	C17	1.392902
C14	C16	1.390669
C15	H38	1.078366
C16	C19	1.387456
C16	H39	1.083495
C17	C20	1.386164
C17	H40	1.083680
C18	H41	1.078514
C19	C21	1.384975
C19	H42	1.081586
C20	C21	1.385678
C20	H43	1.081596

Solvation input


CPCM Dielectric	-0.03008688Eh
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	-1322.72747660	Eh
Nuclear Repulsion	1886.58983864	Eh
Electronic Energy	-3209.31731524	Eh
One Electron Energy	-5555.01419449	Eh
Two Electron Energy	2345.69687925	Eh
Potential Energy	-2640.92935130	Eh
Kinetic Energy	1318.20187470	Eh
Virial Ratio	2.00343316
Dispersion correction	-0.025557036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.42823	31.11759	-2.31064
y	-4.31763	3.91046	-0.40717
z	-2.67905	1.60236	-1.07669
μ [Debye]			6.56163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7274766	Eh
Final Single Point Energy	-1322.75303363
CPCM Dielectric	-0.03008688	Eh
Nuclear Repulsion	1886.58983864	Eh
Dispersion correction	-0.025557036	Eh

Report data

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