tebuconazole_CONF19_gas

Title:	tebuconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433687
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF19_gas
Cl	4.032898	3.560304	0.912066
O	-0.814874	-0.093917	1.041141
N	-1.229132	-2.840646	0.012361
N	-0.154967	-2.908232	0.804732
N	-0.025638	-4.458855	-0.802985
C	-1.749779	-0.399669	0.043134
C	-2.941361	0.596315	0.256940
C	-1.157603	-0.244616	-1.384016
C	-2.253959	-1.846759	0.240728
C	-3.653360	0.324049	1.588987
C	-2.410374	2.035196	0.309747
C	-3.972817	0.497525	-0.871944
C	0.341772	-0.507683	-1.566492
C	1.252893	0.510798	-0.933349
C	-1.133661	-3.772231	-0.942240
C	1.171666	1.856600	-1.275775
C	2.227608	0.131340	-0.018511
C	0.539355	-3.892227	0.277513
C	2.017280	2.798754	-0.714603
C	3.086570	1.057230	0.552174
C	2.972318	2.391784	0.202902
H	-1.353268	0.764966	-1.747788
H	-1.703445	-0.896463	-2.073654
H	-2.618505	-1.984988	1.257909
H	-3.071781	-2.072743	-0.442596
H	-4.240678	-0.596496	1.577881
H	-4.354537	1.132501	1.802477
H	-2.948183	0.273191	2.418233
H	-1.717758	2.182475	1.135560
H	-3.246196	2.724000	0.444989
H	-1.898972	2.334989	-0.605515
H	-4.800946	1.179636	-0.672969
H	-3.561967	0.772606	-1.843675
H	-4.408106	-0.499736	-0.965003
H	0.530005	-0.511061	-2.644464
H	0.625638	-1.504012	-1.228223
H	-0.226428	-0.845752	1.188835
H	-1.885739	-3.917107	-1.702623
H	0.433731	2.186985	-1.997614
H	2.318096	-0.911641	0.262192
H	1.482048	-4.211121	0.693649
H	1.936885	3.841233	-0.990279
H	3.835819	0.743484	1.265833

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	1.730082
O2	H37	0.966094
O2	C6	1.401267
N3	C9	1.445764
N3	C15	1.337247
N3	N4	1.336507
N4	C18	1.314644
N5	C15	1.310938
N5	C18	1.344530
C6	C8	1.552891
C6	C9	1.545092
C6	C7	1.567662
C7	C10	1.534738
C7	C11	1.534638
C7	C12	1.532332
C8	C13	1.533176
C8	H23	1.094737
C8	H22	1.090812
C9	H24	1.089338
C9	H25	1.089419
C10	H27	1.091248
C10	H28	1.089729
C10	H26	1.092002
C11	H29	1.087830
C11	H30	1.091485
C11	H31	1.090464
C12	H33	1.090288
C12	H32	1.091176
C12	H34	1.092092
C13	H35	1.094288
C13	H36	1.089806
C13	C14	1.506093
C14	C17	1.389599
C14	C16	1.391056
C15	H38	1.079256
C16	H39	1.083861
C16	C19	1.384786
C17	C20	1.385918
C17	H40	1.083878
C18	H41	1.078672
C19	H42	1.081306
C19	C21	1.385474
C20	H43	1.081258
C20	C21	1.384225

Total SCF energy

	Value	Units
Total Energy	-1322.71020578	Eh
Nuclear Repulsion	1891.41636795	Eh
Electronic Energy	-3214.12657373	Eh
One Electron Energy	-5564.40610250	Eh
Two Electron Energy	2350.27952877	Eh
Potential Energy	-2640.89633514	Eh
Kinetic Energy	1318.18612936	Eh
Virial Ratio	2.00343205
Dispersion correction	-0.025668740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.09218	33.52022	-1.57195
y	-4.68670	4.29274	-0.39396
z	-5.36151	4.75050	-0.61101
μ [Debye]			4.40221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71020578	Eh
Final Single Point Energy	-1322.73587452
Nuclear Repulsion	1891.41636795	Eh
Dispersion correction	-0.025668740	Eh

Report data

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