tebuconazole_CONF38_water

Title:	tebuconazole_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466821
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_CONF38_water
Cl	-3.861743	-3.656965	1.092078
O	0.751119	0.241545	1.041203
N	1.034917	2.823972	-0.067573
N	0.933351	3.461538	-1.248467
N	-0.750465	3.950347	0.041772
C	1.752712	0.436320	0.061375
C	3.009478	-0.448966	0.387774
C	1.238279	0.146121	-1.371001
C	2.135551	1.914078	0.218870
C	3.670381	-0.022785	1.704530
C	2.584600	-1.914950	0.544452
C	4.058970	-0.365135	-0.724597
C	-0.258597	0.316331	-1.658536
C	-1.161489	-0.677955	-0.978639
C	0.019863	3.106532	0.716914
C	-1.011013	-2.047574	-1.187746
C	-2.174551	-0.254365	-0.122634
C	-0.164086	4.144145	-1.163766
C	-1.835606	-2.969308	-0.559596
C	-3.012744	-1.158867	0.512087
C	-2.830139	-2.514053	0.291281
H	1.498496	-0.875427	-1.651602
H	1.792724	0.773712	-2.072175
H	2.448469	2.128462	1.238493
H	2.945447	2.193790	-0.448613
H	4.196024	0.929958	1.623831
H	4.414587	-0.766604	1.994455
H	2.953734	0.052023	2.523819
H	3.473012	-2.535382	0.672660
H	2.048507	-2.304061	-0.322648
H	1.961577	-2.076406	1.425822
H	4.388940	0.656745	-0.918195
H	4.943766	-0.932935	-0.430567
H	3.707419	-0.787152	-1.666209
H	-0.372654	0.200345	-2.739809
H	-0.618346	1.320698	-1.440987
H	0.373464	-0.640505	0.948728
H	-0.148409	2.757484	1.721806
H	-0.237259	-2.411641	-1.853189
H	-2.311235	0.804913	0.060331
H	-0.565053	4.785940	-1.929825
H	-1.699978	-4.027958	-0.735248
H	-3.791526	-0.806289	1.174726
H	-1.613762	4.362384	0.379085

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	1.735434
O2	H37	0.963944
O2	C6	1.414634
N3	N4	1.345852
N3	C9	1.456486
N3	C15	1.313619
N4	C18	1.295181
N5	C18	1.354518
N5	C15	1.327119
N5	H44	1.014316
C6	C9	1.534646
C6	C8	1.549373
C6	C7	1.571537
C7	C10	1.533711
C7	C11	1.534333
C7	C12	1.531610
C8	H23	1.092211
C8	H22	1.090876
C8	C13	1.533716
C9	H24	1.087892
C9	H25	1.086142
C10	H28	1.091061
C10	H26	1.091115
C10	H27	1.091405
C11	H29	1.091169
C11	H31	1.091347
C11	H30	1.091176
C12	H34	1.090101
C12	H33	1.091657
C12	H32	1.091146
C13	H35	1.093441
C13	H36	1.088807
C13	C14	1.505350
C14	C17	1.392289
C14	C16	1.393637
C15	H38	1.077013
C16	H39	1.083538
C16	C19	1.387126
C17	C20	1.386925
C17	H40	1.083618
C18	H41	1.076811
C19	H42	1.081660
C19	C21	1.385765
C20	C21	1.385146
C20	H43	1.081621

Solvation input


CPCM Dielectric	-0.11821820Eh
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	-1323.18452726	Eh
Nuclear Repulsion	1912.77521985	Eh
Electronic Energy	-3235.95974711	Eh
One Electron Energy	-5586.06420915	Eh
Two Electron Energy	2350.10446203	Eh
Potential Energy	-2641.66792365	Eh
Kinetic Energy	1318.48339639	Eh
Virial Ratio	2.00356556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.50729	-32.85194	0.65535
y	8.07878	-1.84357	6.23521
z	-3.42832	3.34976	-0.07856
μ [Debye]			15.93720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18452726	Eh
Dispersion correction	-0.02642905	Eh
Final Single Point Energy	-1323.21095631	Eh
CPCM Dielectric	-0.1182182	Eh
Nuclear Repulsion	1912.77521985	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License