tebuconazole_CONF1_gas

Title:	tebuconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206585
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_CONF1_gas
Cl	4.824788	0.342952	0.703084
O	-1.565444	0.520147	1.193700
N	-0.619790	-1.905626	-0.098057
N	0.243861	-1.576453	0.868847
N	1.286956	-2.744117	-0.726151
C	-2.204808	0.012705	0.053501
C	-3.726051	0.340678	0.242477
C	-1.645417	0.646042	-1.257597
C	-2.010695	-1.519547	-0.017439
C	-4.237332	-0.168150	1.596841
C	-3.928674	1.860817	0.218004
C	-4.590362	-0.288349	-0.856023
C	-0.728126	1.859112	-1.073312
C	0.666647	1.511509	-0.625327
C	0.024005	-2.601328	-1.042754
C	1.503363	0.767421	-1.452026
C	1.163068	1.914601	0.609538
C	1.374336	-2.094999	0.449339
C	2.782790	0.412056	-1.060162
C	2.442191	1.572613	1.019771
C	3.242993	0.815165	0.182208
H	-2.472623	0.943509	-1.903563
H	-1.099008	-0.099480	-1.842712
H	-2.443408	-2.005738	0.857064
H	-2.498258	-1.925895	-0.902913
H	-5.286483	0.108421	1.717274
H	-3.682714	0.261974	2.427662
H	-4.191420	-1.254593	1.688354
H	-3.329741	2.358132	0.979983
H	-4.975817	2.096039	0.417551
H	-3.684344	2.302924	-0.748987
H	-5.619862	0.059233	-0.758105
H	-4.263873	-0.024797	-1.863173
H	-4.624014	-1.377435	-0.790803
H	-1.175638	2.574696	-0.383721
H	-0.661861	2.369194	-2.038898
H	-0.725393	0.056888	1.336907
H	-0.464325	-2.986330	-1.925202
H	1.151664	0.445179	-2.425361
H	0.535219	2.495929	1.272801
H	2.289770	-1.995749	1.010713
H	3.409023	-0.184485	-1.708631
H	2.809262	1.887072	1.987087

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	1.731003
O2	C6	1.402262
O2	H37	0.969950
N3	C9	1.445743
N3	C15	1.338255
N3	N4	1.337592
N4	C18	1.312574
N5	C18	1.345647
N5	C15	1.309836
C6	C7	1.567628
C6	C8	1.559812
C6	C9	1.546127
C7	C10	1.534476
C7	C11	1.533779
C7	C12	1.532779
C8	C13	1.531967
C8	H23	1.093949
C8	H22	1.090884
C9	H24	1.090127
C9	H25	1.089450
C10	H26	1.091656
C10	H28	1.091257
C10	H27	1.087599
C11	H30	1.091630
C11	H31	1.090975
C11	H29	1.089337
C12	H34	1.091556
C12	H33	1.091057
C12	H32	1.090996
C13	C14	1.505626
C13	H36	1.094043
C13	H35	1.089891
C14	C16	1.391830
C14	C17	1.390614
C15	H38	1.079540
C16	C19	1.384476
C16	H39	1.083934
C17	C20	1.386147
C17	H40	1.082615
C18	H41	1.078430
C19	C21	1.384835
C19	H42	1.080991
C20	C21	1.384385
C20	H43	1.081354

Total SCF energy

	Value	Units
Total Energy	-1322.71122343	Eh
Nuclear Repulsion	1946.53798159	Eh
Electronic Energy	-3269.24920502	Eh
One Electron Energy	-5674.93513706	Eh
Two Electron Energy	2405.68593203	Eh
Potential Energy	-2640.90445048	Eh
Kinetic Energy	1318.19322705	Eh
Virial Ratio	2.00342742
Dispersion correction	-0.027943617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.89145	43.22881	-1.66264
y	5.24267	-5.27465	-0.03198
z	-4.60374	3.88665	-0.71708
μ [Debye]			4.60311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71122343	Eh
Final Single Point Energy	-1322.73916705
Nuclear Repulsion	1946.53798159	Eh
Dispersion correction	-0.027943617	Eh

Report data

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