tebuconazole_CONF3_water

Title:	tebuconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465761
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_CONF3_water
Cl	-4.863093	-0.322726	-0.751388
O	1.541638	0.173542	-1.250063
N	0.702327	-1.594222	0.724752
N	-0.182434	-1.688717	-0.273367
N	-1.144654	-2.461986	1.519691
C	2.210393	0.253590	-0.002209
C	3.722420	0.598888	-0.236301
C	1.531051	1.255826	0.976152
C	2.086963	-1.168044	0.560141
C	4.365469	-0.349951	-1.255127
C	3.843071	2.024680	-0.789508
C	4.531394	0.510944	1.061463
C	0.487852	2.210188	0.384212
C	-0.845931	1.580564	0.083280
C	0.089023	-2.070036	1.796583
C	-1.627751	1.070300	1.117656
C	-1.345142	1.499450	-1.213428
C	-1.289751	-2.197213	0.230769
C	-2.864233	0.492425	0.873330
C	-2.577327	0.920049	-1.481177
C	-3.328418	0.420310	-0.430547
H	2.295917	1.867725	1.451802
H	1.063584	0.716873	1.804600
H	2.575733	-1.903516	-0.077550
H	2.523619	-1.238129	1.553336
H	3.846291	-0.351822	-2.213480
H	4.422491	-1.380333	-0.900051
H	5.391601	-0.029359	-1.444634
H	4.896318	2.261376	-0.949572
H	3.446869	2.778592	-0.108092
H	3.348326	2.149157	-1.755197
H	5.560772	0.817141	0.866104
H	4.150539	1.161235	1.849747
H	4.575549	-0.504465	1.458758
H	0.873544	2.718236	-0.502838
H	0.334439	2.999847	1.123686
H	1.512589	1.037382	-1.676261
H	0.578552	-2.132002	2.755735
H	-1.270053	1.121819	2.139484
H	-0.765559	1.896116	-2.038443
H	-2.167259	-2.378004	-0.368127
H	-3.453710	0.100819	1.691390
H	-2.942052	0.862454	-2.498009
H	0.019921	-1.285857	-1.185983

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	1.735013
O2	C6	1.418020
O2	H37	0.963695
N3	C15	1.323391
N3	N4	1.337151
N3	C9	1.458061
N4	C18	1.318663
N4	H44	1.017896
N5	C18	1.323812
N5	C15	1.323727
C6	C9	1.533791
C6	C8	1.556654
C6	C7	1.568520
C7	C12	1.531785
C7	C11	1.534105
C7	C10	1.533562
C8	H23	1.093308
C8	H22	1.088891
C8	C13	1.532796
C9	H24	1.089250
C9	H25	1.087206
C10	H28	1.091622
C10	H27	1.091338
C10	H26	1.089949
C11	H30	1.090728
C11	H29	1.091318
C11	H31	1.092164
C12	H33	1.090560
C12	H32	1.091577
C12	H34	1.091260
C13	C14	1.505312
C13	H36	1.092666
C13	H35	1.092579
C14	C16	1.393394
C14	C17	1.391849
C15	H38	1.078634
C16	C19	1.386551
C16	H39	1.083852
C17	H40	1.083471
C17	C20	1.387687
C18	H41	1.077674
C19	H42	1.081693
C19	C21	1.385916
C20	H43	1.081799
C20	C21	1.384811

Solvation input


CPCM Dielectric	-0.11229131Eh
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	-1323.17493531	Eh
Nuclear Repulsion	1970.82836639	Eh
Electronic Energy	-3294.00330170	Eh
One Electron Energy	-5699.62450847	Eh
Two Electron Energy	2405.62120677	Eh
Potential Energy	-2641.66021037	Eh
Kinetic Energy	1318.48527505	Eh
Virial Ratio	2.00355685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	45.32580	-42.19768	3.12812
y	10.53609	-11.57229	-1.03621
z	1.78067	-1.42599	0.35468
μ [Debye]			8.42430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17493531	Eh
Dispersion correction	-0.02904741	Eh
Final Single Point Energy	-1323.20398272	Eh
CPCM Dielectric	-0.11229131	Eh
Nuclear Repulsion	1970.82836639	Eh

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