tebuconazole_CONF33_gas

Title:	tebuconazole_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206554
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF33_gas
Cl	3.753489	4.076949	1.015684
O	-0.658889	-0.687662	1.151982
N	-1.503075	-3.036341	-0.417190
N	-0.434298	-3.391617	0.303001
N	-0.609079	-4.694200	-1.505670
C	-1.591276	-0.602850	0.105368
C	-2.585132	0.536876	0.508236
C	-0.912162	-0.308526	-1.266442
C	-2.352830	-1.944007	0.005415
C	-3.315786	0.192921	1.813136
C	-1.805128	1.836431	0.743691
C	-3.638082	0.785387	-0.577329
C	0.608919	-0.496811	-1.332235
C	1.396334	0.634648	-0.726139
C	-1.590198	-3.825174	-1.493277
C	2.164741	0.470159	0.419537
C	1.383725	1.891587	-1.324164
C	0.072692	-4.387156	-0.388820
C	2.893544	1.518324	0.958801
C	2.099009	2.954849	-0.798514
C	2.852193	2.759895	0.347511
H	-1.128040	0.713504	-1.579382
H	-1.365854	-0.932198	-2.042499
H	-2.783545	-2.211796	0.970100
H	-3.163017	-1.879570	-0.719683
H	-3.889344	1.057266	2.151592
H	-2.618949	-0.070909	2.607075
H	-4.031241	-0.623793	1.697664
H	-1.276209	2.182338	-0.144832
H	-1.069682	1.731469	1.538943
H	-2.498246	2.629474	1.030940
H	-3.203021	1.060191	-1.538641
H	-4.290419	-0.075001	-0.740395
H	-4.285422	1.610587	-0.276147
H	0.877990	-0.571316	-2.389646
H	0.913611	-1.446250	-0.890125
H	-0.248904	-1.563882	1.145933
H	-2.377157	-3.736960	-2.226671
H	2.200636	-0.495107	0.907293
H	0.805831	2.049799	-2.227971
H	0.962859	-4.906824	-0.071240
H	3.486096	1.370766	1.851108
H	2.076228	3.923766	-1.277955

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	1.730151
O2	C6	1.404258
O2	H37	0.967412
N3	C9	1.447022
N3	C15	1.337091
N3	N4	1.336855
N4	C18	1.314060
N5	C18	1.344039
N5	C15	1.310708
C6	C7	1.564937
C6	C8	1.558745
C6	C9	1.545528
C7	C10	1.534576
C7	C11	1.533848
C7	C12	1.532616
C8	C13	1.534101
C8	H23	1.094106
C8	H22	1.090449
C9	H24	1.089882
C9	H25	1.089184
C10	H28	1.091893
C10	H26	1.091152
C10	H27	1.088819
C11	H31	1.091715
C11	H29	1.090358
C11	H30	1.088266
C12	H33	1.091971
C12	H34	1.091199
C12	H32	1.090374
C13	C14	1.505847
C13	H35	1.093649
C13	H36	1.090749
C14	C17	1.392009
C14	C16	1.389273
C15	H38	1.079330
C16	C19	1.385861
C16	H39	1.082096
C17	C20	1.385087
C17	H40	1.084371
C18	H41	1.078568
C19	C21	1.384516
C19	H42	1.081251
C20	C21	1.385159
C20	H43	1.081288

Total SCF energy

	Value	Units
Total Energy	-1322.71013299	Eh
Nuclear Repulsion	1878.00696698	Eh
Electronic Energy	-3200.71709996	Eh
One Electron Energy	-5537.65876137	Eh
Two Electron Energy	2336.94166140	Eh
Potential Energy	-2640.89624302	Eh
Kinetic Energy	1318.18611004	Eh
Virial Ratio	2.00343201
Dispersion correction	-0.025373850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.79772	29.37456	-1.42315
y	-5.82865	5.50786	-0.32079
z	-3.02849	2.48877	-0.53971
μ [Debye]			3.95376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71013299	Eh
Final Single Point Energy	-1322.73550684
Nuclear Repulsion	1878.00696698	Eh
Dispersion correction	-0.025373850	Eh

Report data

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