tebuconazole_CONF6_octanol

Title:	tebuconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433625
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_CONF6_octanol
Cl	5.059711	2.660731	-1.516979
O	-2.418353	-0.466378	1.857195
N	-1.269344	-2.571767	0.116725
N	-1.001918	-2.965193	1.365860
N	0.613790	-3.642403	-0.020854
C	-2.357880	-0.359681	0.449987
C	-3.613244	0.471468	0.026305
C	-1.045345	0.332133	-0.014256
C	-2.439057	-1.769630	-0.171606
C	-4.911803	-0.270675	0.366613
C	-3.633585	1.806804	0.781008
C	-3.608626	0.763774	-1.477140
C	0.125737	0.264867	0.972200
C	1.367234	0.860549	0.371705
C	-0.297451	-2.979144	-0.698278
C	2.313946	0.057025	-0.258268
C	1.588786	2.235438	0.400164
C	0.137252	-3.602455	1.236155
C	3.449724	0.599120	-0.841742
C	2.717140	2.797925	-0.177454
C	3.640889	1.970446	-0.796184
H	-1.228623	1.389133	-0.215729
H	-0.730612	-0.080902	-0.977644
H	-3.305383	-2.313433	0.203687
H	-2.522960	-1.714919	-1.255173
H	-5.063726	-1.163414	-0.243548
H	-5.768748	0.380602	0.177630
H	-4.954517	-0.566975	1.415515
H	-4.506745	2.387365	0.473903
H	-2.758572	2.426664	0.576080
H	-3.699792	1.672296	1.860509
H	-3.672361	-0.140527	-2.085862
H	-4.477135	1.373526	-1.735148
H	-2.726724	1.318649	-1.800426
H	0.342921	-0.759298	1.278810
H	-0.136282	0.807842	1.882045
H	-1.884298	-1.218502	2.148772
H	-0.297665	-2.782336	-1.759216
H	2.174049	-1.017733	-0.289836
H	0.873114	2.886444	0.888801
H	0.636758	-4.054315	2.079132
H	4.175949	-0.044594	-1.319792
H	2.873312	3.867754	-0.138422

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	1.734674
O2	C6	1.412542
O2	H37	0.967431
N3	C9	1.447338
N3	N4	1.336652
N3	C15	1.332202
N4	C18	1.311730
N5	C18	1.344900
N5	C15	1.314981
C6	C8	1.554631
C6	C9	1.543024
C6	C7	1.564050
C7	C12	1.531604
C7	C11	1.533986
C7	C10	1.533897
C8	C13	1.532662
C8	H23	1.094427
C8	H22	1.091527
C9	H25	1.088187
C9	H24	1.089535
C10	H28	1.090786
C10	H26	1.091952
C10	H27	1.092809
C11	H30	1.091728
C11	H29	1.092599
C11	H31	1.089862
C12	H32	1.091955
C12	H34	1.090941
C12	H33	1.092096
C13	C14	1.502247
C13	H36	1.091464
C13	H35	1.090914
C14	C16	1.392401
C14	C17	1.392916
C15	H38	1.079038
C16	C19	1.387192
C16	H39	1.084284
C17	H40	1.083864
C17	C20	1.386801
C18	H41	1.079025
C19	C21	1.385336
C19	H42	1.081805
C20	H43	1.081872
C20	C21	1.385951

Solvation input


CPCM Dielectric	-0.02394556Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.74030360	Eh
Nuclear Repulsion	1846.91108881	Eh
Electronic Energy	-3169.65139241	Eh
One Electron Energy	-5475.23603183	Eh
Two Electron Energy	2305.58463942	Eh
Potential Energy	-2640.89465458	Eh
Kinetic Energy	1318.15435098	Eh
Virial Ratio	2.00347907
Dispersion correction	-0.024293331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.33174	39.65775	-1.67399
y	-1.08535	1.01787	-0.06747
z	3.18810	-4.08632	-0.89822
μ [Debye]			4.83183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7403036	Eh
Final Single Point Energy	-1322.76459693
CPCM Dielectric	-0.02394556	Eh
Nuclear Repulsion	1846.91108881	Eh
Dispersion correction	-0.024293331	Eh

Report data

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