metconazole_trans_CONF11_gas

Title:	metconazole_trans_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436269
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF11_gas
Cl	5.070990	2.792895	1.072723
O	-2.782613	-1.306011	1.165701
N	-0.912502	-2.737592	-0.607754
N	-0.836753	-3.234340	0.630369
N	0.960786	-3.844304	-0.549746
C	-2.284841	-0.758101	-0.030893
C	-3.363285	0.261554	-0.536392
C	-1.045198	0.104400	0.311629
C	-2.920669	1.606182	0.108333
C	-1.703167	1.307184	0.987573
C	-2.018856	-1.897486	-1.024494
C	-0.161120	0.537580	-0.870512
C	-4.773921	-0.126695	-0.088553
C	-3.395183	0.398296	-2.063193
C	1.148800	1.110119	-0.405960
C	0.169873	-3.114042	-1.297871
C	2.158219	0.271273	0.060637
C	1.384916	2.479661	-0.406318
C	3.363253	0.778483	0.515715
C	2.585189	3.006894	0.046758
C	0.301225	-3.889172	0.621281
C	3.569214	2.149718	0.507676
H	-0.407698	-0.444867	1.011993
H	-3.730828	2.062311	0.679319
H	-2.657893	2.326583	-0.671454
H	-1.028570	2.159787	1.082737
H	-2.015648	1.036628	1.995585
H	-1.766269	-1.529447	-2.016809
H	-2.917477	-2.511870	-1.120047
H	-0.675350	1.278166	-1.486475
H	0.051221	-0.308724	-1.528233
H	-4.881892	-0.120682	0.993233
H	-5.492729	0.584872	-0.500320
H	-5.058515	-1.118802	-0.444403
H	-3.785603	-0.497260	-2.551441
H	-4.058755	1.219204	-2.338987
H	-2.421349	0.620027	-2.501044
H	-2.172692	-1.999449	1.457793
H	0.338457	-2.838641	-2.327987
H	2.007572	-0.802906	0.063953
H	0.620383	3.154934	-0.771834
H	4.138641	0.113476	0.870137
H	2.752932	4.075025	0.038179
H	0.662374	-4.415314	1.490732

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	C22	1.728666
O2	C6	1.407061
O2	H38	0.968596
N3	C16	1.337726
N3	N4	1.336205
N3	C11	1.450334
N4	C21	1.312967
N5	C21	1.344745
N5	C16	1.310922
C6	C7	1.567886
C6	C8	1.548530
C6	C11	1.534988
C7	C9	1.555508
C7	C14	1.533244
C7	C13	1.530095
C8	C10	1.528566
C8	H23	1.094811
C8	C12	1.538407
C9	C10	1.531265
C9	H24	1.091071
C9	H25	1.093662
C10	H26	1.091361
C10	H27	1.089465
C11	H29	1.092757
C11	H28	1.088091
C12	H30	1.091930
C12	C15	1.503163
C12	H31	1.092665
C13	H32	1.087177
C13	H34	1.091741
C13	H33	1.092046
C14	H37	1.090519
C14	H36	1.091000
C14	H35	1.092170
C15	C17	1.392947
C15	C18	1.389747
C16	H39	1.079539
C17	C19	1.384364
C17	H40	1.084696
C18	H41	1.083562
C18	C20	1.387050
C19	C22	1.386640
C19	H42	1.081238
C20	H43	1.081256
C20	C22	1.384016
C21	H44	1.078517

Total SCF energy

	Value	Units
Total Energy	-1360.82375796	Eh
Nuclear Repulsion	1998.18904917	Eh
Electronic Energy	-3359.01280714	Eh
One Electron Energy	-5828.34591051	Eh
Two Electron Energy	2469.33310337	Eh
Potential Energy	-2716.96307948	Eh
Kinetic Energy	1356.13932152	Eh
Virial Ratio	2.00345424
Dispersion correction	-0.026014080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.79887	36.87670	-0.92217
y	-1.50893	1.68351	0.17459
z	-9.34013	8.36476	-0.97537
μ [Debye]			3.44056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82375796	Eh
Final Single Point Energy	-1360.84977204
Nuclear Repulsion	1998.18904917	Eh
Dispersion correction	-0.026014080	Eh

Report data

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