tebuconazole_CONF18_water

Title:	tebuconazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466788
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_CONF18_water
Cl	-4.862696	0.361182	1.458952
O	2.645234	-0.459098	-1.499264
N	0.448964	-1.369784	-0.026912
N	0.442323	-1.868706	-1.265102
N	-1.383491	-2.539579	-0.285764
C	2.382897	0.269316	-0.305537
C	3.740765	0.577464	0.435359
C	1.638989	1.572443	-0.639621
C	1.580739	-0.682979	0.595803
C	4.650774	-0.657506	0.450385
C	4.514217	1.691397	-0.278718
C	3.499430	1.017827	1.883130
C	0.317918	1.501811	-1.407299
C	-0.944869	1.189259	-0.647776
C	-0.666376	-1.796052	0.543066
C	-2.009953	0.589352	-1.316979
C	-1.128492	1.535691	0.688857
C	-0.676843	-2.551625	-1.405742
C	-3.216641	0.335784	-0.683502
C	-2.324769	1.281436	1.343425
C	-3.362546	0.681001	0.649528
H	2.308883	2.161392	-1.267651
H	1.514994	2.161470	0.269902
H	2.221532	-1.467082	0.995516
H	1.153197	-0.142981	1.436567
H	4.967600	-0.951501	-0.549896
H	4.201469	-1.528434	0.929198
H	5.554133	-0.423113	1.016523
H	4.638968	1.497375	-1.345928
H	5.514606	1.764174	0.150599
H	4.048745	2.669610	-0.164101
H	3.113904	0.213792	2.510765
H	4.444205	1.334357	2.327203
H	2.812103	1.861211	1.956391
H	0.406601	0.823184	-2.258298
H	0.178087	2.488769	-1.858398
H	2.940501	0.147550	-2.188965
H	-0.915406	-1.558907	1.565015
H	-1.898608	0.309046	-2.357902
H	-0.332438	2.008555	1.249461
H	-0.940784	-3.041164	-2.329110
H	-4.025711	-0.134881	-1.225264
H	-2.440327	1.553008	2.384066
H	1.203963	-1.620027	-1.902133

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	1.734330
O2	H37	0.964827
O2	C6	1.422811
N3	C15	1.323088
N3	N4	1.334946
N3	C9	1.463007
N4	H44	1.023594
N4	C18	1.318594
N5	C15	1.324404
N5	C18	1.324329
C6	C7	1.577240
C6	C9	1.537120
C6	C8	1.537254
C7	C12	1.532385
C7	C11	1.532638
C7	C10	1.534110
C8	H22	1.090890
C8	H23	1.090669
C8	C13	1.529558
C9	H24	1.088671
C9	H25	1.086864
C10	H26	1.089667
C10	H27	1.090712
C10	H28	1.091563
C11	H30	1.091049
C11	H31	1.089358
C11	H29	1.091854
C12	H33	1.090867
C12	H34	1.090450
C12	H32	1.090426
C13	H36	1.094134
C13	H35	1.092062
C13	C14	1.506385
C14	C16	1.393601
C14	C17	1.392954
C15	H38	1.078255
C16	C19	1.386249
C16	H39	1.083739
C17	H40	1.082395
C17	C20	1.387149
C18	H41	1.077925
C19	H42	1.081492
C19	C21	1.384714
C20	C21	1.385278
C20	H43	1.081683

Solvation input


CPCM Dielectric	-0.11476083Eh
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	-1323.17150931	Eh
Nuclear Repulsion	1959.60499426	Eh
Electronic Energy	-3282.77650357	Eh
One Electron Energy	-5677.47382971	Eh
Two Electron Energy	2394.69732614	Eh
Potential Energy	-2641.68369548	Eh
Kinetic Energy	1318.51218617	Eh
Virial Ratio	2.00353377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.71532	-41.29664	3.41868
y	8.09269	-9.11892	-1.02623
z	-2.85611	1.16599	-1.69011
μ [Debye]			10.03834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17150931	Eh
Dispersion correction	-0.0284222	Eh
Final Single Point Energy	-1323.19993151	Eh
CPCM Dielectric	-0.11476083	Eh
Nuclear Repulsion	1959.60499426	Eh

Report data

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