tebuconazole_CONF67_gas

Title:	tebuconazole_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433667
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_CONF67_gas
Cl	5.243043	2.802336	-0.091215
O	-2.484306	-0.896899	1.904004
N	-1.286993	-2.624081	-0.185912
N	-0.925442	-3.049785	1.027904
N	0.352509	-4.013247	-0.531708
C	-2.275691	-0.462643	0.581079
C	-3.454316	0.532932	0.300969
C	-0.871138	0.186710	0.492695
C	-2.376416	-1.682237	-0.363002
C	-4.796688	-0.213171	0.260526
C	-3.540934	1.570532	1.428771
C	-3.296321	1.292871	-1.018261
C	-0.196301	0.350804	-0.876825
C	1.167724	0.961495	-0.717047
C	-0.515234	-3.215417	-1.104653
C	2.282460	0.164178	-0.477704
C	1.343163	2.340327	-0.756775
C	0.062386	-3.876455	0.774205
C	3.536829	0.720181	-0.284096
C	2.589492	2.915040	-0.565427
C	3.682229	2.097361	-0.328358
H	-0.195276	-0.409848	1.111630
H	-0.904246	1.160763	0.985121
H	-3.310994	-2.212167	-0.179623
H	-2.365922	-1.383128	-1.411373
H	-4.925483	-0.863242	1.125264
H	-4.920192	-0.811650	-0.644422
H	-5.616177	0.507374	0.266808
H	-2.620684	2.144479	1.543347
H	-3.772001	1.114220	2.388441
H	-4.333181	2.285586	1.199047
H	-2.483666	2.018660	-0.982947
H	-3.131227	0.639418	-1.877646
H	-4.209047	1.855022	-1.223301
H	-0.791612	0.969035	-1.547124
H	-0.085662	-0.615464	-1.370699
H	-1.896760	-1.647011	2.075601
H	-0.619111	-3.038818	-2.164627
H	2.174286	-0.914316	-0.445891
H	0.491292	2.983438	-0.945217
H	0.586798	-4.395683	1.560665
H	4.394974	0.087680	-0.103434
H	2.710786	3.988805	-0.603267

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	1.728979
O2	C6	1.407917
O2	H37	0.968155
N3	C9	1.450956
N3	N4	1.336148
N3	C15	1.337675
N4	C18	1.312841
N5	C15	1.310640
N5	C18	1.344728
C6	C9	1.545589
C6	C7	1.568052
C6	C8	1.549916
C7	C10	1.536316
C7	C11	1.534944
C7	C12	1.530633
C8	H23	1.091952
C8	C13	1.535551
C8	H22	1.093504
C9	H25	1.090256
C9	H24	1.089904
C10	H28	1.091232
C10	H27	1.091953
C10	H26	1.089473
C11	H29	1.090597
C11	H31	1.091664
C11	H30	1.087465
C12	H32	1.090149
C12	H33	1.092154
C12	H34	1.091386
C13	H35	1.088993
C13	C14	1.503009
C13	H36	1.090792
C14	C17	1.390516
C14	C16	1.391271
C15	H38	1.079594
C16	H39	1.084372
C16	C19	1.385664
C17	H40	1.083876
C17	C20	1.385729
C18	H41	1.078483
C19	C21	1.385541
C19	H42	1.081253
C20	H43	1.081256
C20	C21	1.385235

Total SCF energy

	Value	Units
Total Energy	-1322.71216723	Eh
Nuclear Repulsion	1841.27835502	Eh
Electronic Energy	-3163.99052225	Eh
One Electron Energy	-5463.76481399	Eh
Two Electron Energy	2299.77429174	Eh
Potential Energy	-2640.89526410	Eh
Kinetic Energy	1318.18309686	Eh
Virial Ratio	2.00343584
Dispersion correction	-0.024010334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.94349	39.79910	-1.14439
y	-0.39275	0.50619	0.11344
z	-0.91681	0.11408	-0.80273
μ [Debye]			3.56475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71216723	Eh
Final Single Point Energy	-1322.73617757
Nuclear Repulsion	1841.27835502	Eh
Dispersion correction	-0.024010334	Eh

Report data

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