tebuconazole_CONF30_water

Title:	tebuconazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466792
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_CONF30_water
Cl	-4.641468	1.509253	-1.933342
O	1.057324	-0.106465	-0.987957
N	1.152784	-2.094633	0.969763
N	0.103014	-2.356194	0.185829
N	-0.216290	-3.406623	2.064708
C	2.010941	0.083178	0.045609
C	3.324574	0.706543	-0.562615
C	1.481730	0.976138	1.185325
C	2.321780	-1.339711	0.534683
C	3.986735	-0.245236	-1.567725
C	2.987276	1.995174	-1.324298
C	4.350101	1.038948	0.524974
C	0.073415	0.762574	1.752574
C	-1.089423	0.955312	0.814312
C	0.936344	-2.753544	2.095883
C	-2.161477	0.067761	0.836734
C	-1.160087	2.040652	-0.058946
C	-0.714217	-3.133118	0.869647
C	-3.259241	0.230448	0.004747
C	-2.245302	2.217395	-0.903978
C	-3.286273	1.303083	-0.870190
H	1.552350	2.018784	0.871129
H	2.173957	0.884666	2.023578
H	2.787969	-1.932199	-0.250018
H	2.993043	-1.325840	1.390056
H	4.772380	0.289041	-2.104067
H	3.284194	-0.619124	-2.313556
H	4.466299	-1.102179	-1.092666
H	2.350406	1.811910	-2.191075
H	3.910731	2.437839	-1.700874
H	2.504901	2.752105	-0.705290
H	5.278802	1.371190	0.057566
H	4.019307	1.842069	1.183622
H	4.598184	0.176158	1.145919
H	-0.025709	1.496298	2.558704
H	-0.023344	-0.202210	2.249796
H	0.628526	0.729906	-1.200652
H	1.638395	-2.737289	2.914289
H	-2.149063	-0.768166	1.526107
H	-0.357194	2.768044	-0.092434
H	-1.656051	-3.475408	0.472959
H	-4.077617	-0.476137	0.040127
H	-2.275163	3.060930	-1.580470
H	-0.005018	-1.879905	-0.707340

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	1.734748
O2	H37	0.963651
O2	C6	1.419017
N3	C9	1.457996
N3	C15	1.322557
N3	N4	1.336033
N4	H44	1.017975
N4	C18	1.318744
N5	C15	1.325160
N5	C18	1.323218
C6	C7	1.576119
C6	C9	1.536368
C6	C8	1.541556
C7	C12	1.531355
C7	C11	1.534438
C7	C10	1.534466
C8	H23	1.090969
C8	H22	1.091246
C8	C13	1.533210
C9	H25	1.087405
C9	H24	1.088177
C10	H26	1.091033
C10	H28	1.090878
C10	H27	1.090697
C11	H30	1.091115
C11	H31	1.090322
C11	H29	1.091096
C12	H33	1.090067
C12	H32	1.091485
C12	H34	1.091570
C13	H35	1.094542
C13	C14	1.506544
C13	H36	1.089679
C14	C17	1.394825
C14	C16	1.391959
C15	H38	1.078391
C16	C19	1.386995
C16	H39	1.083588
C17	H40	1.083909
C17	C20	1.386726
C18	H41	1.077764
C19	C21	1.384482
C19	H42	1.081783
C20	H43	1.081704
C20	C21	1.385904

Solvation input


CPCM Dielectric	-0.11554513Eh
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	-1323.17315100	Eh
Nuclear Repulsion	1929.09747243	Eh
Electronic Energy	-3252.27062343	Eh
One Electron Energy	-5616.34231795	Eh
Two Electron Energy	2364.07169452	Eh
Potential Energy	-2641.66338723	Eh
Kinetic Energy	1318.49023623	Eh
Virial Ratio	2.00355173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.76118	-37.63120	3.12998
y	4.09496	-6.54008	-2.44512
z	4.68779	-3.28835	1.39944
μ [Debye]			10.70390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.173151	Eh
Dispersion correction	-0.02716947	Eh
Final Single Point Energy	-1323.20032047	Eh
CPCM Dielectric	-0.11554513	Eh
Nuclear Repulsion	1929.09747243	Eh

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