tebuconazole_CONF70_gas

Title:	tebuconazole_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206532
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_CONF70_gas
Cl	4.878930	4.561385	-0.321415
O	-1.075791	-1.068686	1.622540
N	-1.952292	-3.114803	-0.350917
N	-1.984791	-3.659671	0.867899
N	-3.356102	-4.767695	-0.506800
C	-1.355036	-0.743033	0.283021
C	-2.807417	-0.144296	0.148627
C	-0.297060	0.309590	-0.107053
C	-1.109717	-1.972641	-0.620615
C	-2.857592	1.243092	0.805409
C	-3.229050	0.004633	-1.316927
C	-3.862478	-0.999495	0.865911
C	1.160602	-0.166387	-0.077674
C	2.109748	0.996936	-0.140967
C	-2.774317	-3.791061	-1.159781
C	2.656655	1.417801	-1.347489
C	2.436482	1.709392	1.009289
C	-2.843127	-4.644376	0.730018
C	3.506365	2.511393	-1.414354
C	3.283770	2.803865	0.963659
C	3.815407	3.199529	-0.253529
H	-0.382553	1.135484	0.599500
H	-0.517255	0.730559	-1.091796
H	-1.236496	-1.711645	-1.670829
H	-0.079515	-2.304542	-0.490552
H	-2.468860	1.218642	1.823735
H	-3.891882	1.586780	0.857427
H	-2.304229	1.996994	0.245533
H	-2.504192	0.564997	-1.909932
H	-4.173341	0.548233	-1.376786
H	-3.395347	-0.956474	-1.806733
H	-3.623509	-1.145874	1.918455
H	-4.822125	-0.480800	0.829752
H	-4.028831	-1.974620	0.412605
H	1.375497	-0.835934	-0.913851
H	1.333664	-0.735519	0.837785
H	-1.411794	-1.955943	1.813719
H	-2.915834	-3.543297	-2.200653
H	2.422604	0.879258	-2.258252
H	2.024943	1.400130	1.962833
H	-3.102314	-5.294068	1.550852
H	3.927677	2.822502	-2.360190
H	3.533486	3.342751	1.867136

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	1.729260
O2	C6	1.406534
O2	H37	0.967818
N3	C9	1.444716
N3	C15	1.336903
N3	N4	1.335459
N4	C18	1.313543
N5	C18	1.344645
N5	C15	1.310981
C6	C7	1.576692
C6	C9	1.545534
C6	C8	1.542558
C7	C12	1.535909
C7	C10	1.535814
C7	C11	1.532254
C8	C13	1.533687
C8	H23	1.093352
C8	H22	1.090242
C9	H25	1.090133
C9	H24	1.089560
C10	H27	1.091138
C10	H26	1.090274
C10	H28	1.089972
C11	H31	1.091463
C11	H29	1.091367
C11	H30	1.091224
C12	H33	1.091455
C12	H32	1.089212
C12	H34	1.088131
C13	C14	1.502732
C13	H35	1.092550
C13	H36	1.091754
C14	C17	1.391919
C14	C16	1.389939
C15	H38	1.079272
C16	C19	1.386514
C16	H39	1.083650
C17	C20	1.384865
C17	H40	1.083630
C18	H41	1.078446
C19	C21	1.384396
C19	H42	1.081156
C20	C21	1.385906
C20	H43	1.081215

Total SCF energy

	Value	Units
Total Energy	-1322.71373525	Eh
Nuclear Repulsion	1802.27978404	Eh
Electronic Energy	-3124.99351928	Eh
One Electron Energy	-5385.81844641	Eh
Two Electron Energy	2260.82492713	Eh
Potential Energy	-2640.89826914	Eh
Kinetic Energy	1318.18453389	Eh
Virial Ratio	2.00343594
Dispersion correction	-0.023242270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.29353	30.90369	-0.38984
y	-10.56208	10.45769	-0.10439
z	-0.42685	-0.31796	-0.74481
μ [Debye]			2.15322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71373525	Eh
Final Single Point Energy	-1322.73697752
Nuclear Repulsion	1802.27978404	Eh
Dispersion correction	-0.023242270	Eh

Report data

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