tebuconazole_CONF69_gas

Title:	tebuconazole_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206534
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_CONF69_gas
Cl	4.861155	4.576542	-0.000860
O	-1.009336	-1.169496	1.546345
N	-1.966396	-3.088321	-0.511574
N	-1.941101	-3.710265	0.669928
N	-3.367066	-4.739479	-0.710326
C	-1.343750	-0.758838	0.243102
C	-2.798751	-0.152724	0.208467
C	-0.300835	0.317647	-0.119137
C	-1.139555	-1.927141	-0.747675
C	-2.817801	1.191126	0.951606
C	-3.282939	0.087788	-1.224868
C	-3.824243	-1.051034	0.915189
C	1.154405	-0.162100	-0.193187
C	2.105581	1.000616	-0.153846
C	-2.820804	-3.718212	-1.324503
C	2.420062	1.611931	1.056956
C	2.663578	1.523190	-1.314295
C	-2.800486	-4.690442	0.508164
C	3.263567	2.708208	1.113819
C	3.510583	2.620891	-1.278434
C	3.805029	3.208569	-0.060216
H	-0.350328	1.086909	0.651721
H	-0.563184	0.813108	-1.057725
H	-1.317805	-1.601614	-1.771999
H	-0.103335	-2.261149	-0.689106
H	-2.391077	1.103268	1.951248
H	-3.848035	1.532916	1.063999
H	-2.282797	1.977213	0.418603
H	-3.469398	-0.840880	-1.767120
H	-2.584221	0.686549	-1.811763
H	-4.229452	0.630732	-1.209895
H	-4.786069	-0.535634	0.943376
H	-4.003651	-2.000263	0.414298
H	-3.545398	-1.254093	1.948413
H	1.335838	-0.733963	-1.106408
H	1.356892	-0.830233	0.646501
H	-1.332547	-2.069752	1.694166
H	-3.010331	-3.405209	-2.339828
H	1.999523	1.220756	1.976077
H	2.439790	1.064464	-2.270216
H	-3.018416	-5.393792	1.296085
H	3.502110	3.168635	2.062617
H	3.939667	3.013315	-2.190021

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	1.729241
O2	C6	1.406739
O2	H37	0.967873
N3	C9	1.444904
N3	C15	1.337023
N3	N4	1.335440
N4	C18	1.313567
N5	C18	1.344669
N5	C15	1.310955
C6	C7	1.576579
C6	C9	1.545402
C6	C8	1.541982
C7	C10	1.535758
C7	C12	1.535595
C7	C11	1.531905
C8	C13	1.534068
C8	H23	1.093278
C8	H22	1.090154
C9	H25	1.090295
C9	H24	1.089486
C10	H27	1.091254
C10	H26	1.090457
C10	H28	1.090071
C11	H29	1.091434
C11	H30	1.091406
C11	H31	1.091283
C12	H32	1.091577
C12	H34	1.089284
C12	H33	1.088170
C13	C14	1.502728
C13	H35	1.092665
C13	H36	1.092007
C14	C16	1.392353
C14	C17	1.389635
C15	H38	1.079248
C16	C19	1.384398
C16	H39	1.083815
C17	C20	1.386957
C17	H40	1.083649
C18	H41	1.078431
C19	C21	1.386326
C19	H42	1.081255
C20	C21	1.384239
C20	H43	1.081250

Total SCF energy

	Value	Units
Total Energy	-1322.71366866	Eh
Nuclear Repulsion	1802.84178193	Eh
Electronic Energy	-3125.55545060	Eh
One Electron Energy	-5386.95115066	Eh
Two Electron Energy	2261.39570006	Eh
Potential Energy	-2640.89682014	Eh
Kinetic Energy	1318.18315148	Eh
Virial Ratio	2.00343694
Dispersion correction	-0.023245822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.30156	30.87221	-0.42934
y	-10.50298	10.44223	-0.06075
z	-0.97847	0.20359	-0.77488
μ [Debye]			2.25700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71366866	Eh
Final Single Point Energy	-1322.73691448
Nuclear Repulsion	1802.84178193	Eh
Dispersion correction	-0.023245822	Eh

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