metconazole_trans_CONF13_gas

Title:	metconazole_trans_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207745
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF13_gas
Cl	4.839888	3.348949	1.409325
O	-2.467012	-1.607301	1.037384
N	-1.089192	-2.856086	-0.943672
N	0.178963	-2.867836	-1.369526
N	-0.257203	-4.715881	-0.182996
C	-2.155551	-0.779898	-0.069121
C	-3.325705	0.223633	-0.302870
C	-0.924708	0.113539	0.279309
C	-3.050718	1.249214	0.804780
C	-1.532906	1.440046	0.799546
C	-1.980715	-1.757825	-1.234505
C	0.117766	0.353623	-0.824749
C	-4.706230	-0.409674	-0.164058
C	-3.247280	0.903685	-1.673833
C	1.301934	1.113702	-0.294979
C	-1.329894	-3.967336	-0.235239
C	1.473366	2.472193	-0.533757
C	2.260256	0.460396	0.476530
C	2.555498	3.167927	-0.015151
C	3.347154	1.136719	1.003368
C	0.638406	-3.996820	-0.887910
C	3.486384	2.493855	0.755818
H	-0.384151	-0.397808	1.083147
H	-3.398796	0.862596	1.768036
H	-3.591772	2.184041	0.645875
H	-1.266173	2.260030	0.129734
H	-1.141890	1.720750	1.777295
H	-1.601693	-1.260544	-2.123987
H	-2.954334	-2.180471	-1.493503
H	-0.323048	0.905759	-1.658245
H	0.465492	-0.598372	-1.226537
H	-4.894954	-1.159194	-0.936034
H	-4.846474	-0.888693	0.802754
H	-5.478030	0.354692	-0.272218
H	-2.294012	1.394358	-1.866007
H	-3.425542	0.201037	-2.489776
H	-4.018683	1.672073	-1.747095
H	-2.263655	-1.148791	1.855301
H	-2.285044	-4.185421	0.213854
H	0.753643	3.004056	-1.144675
H	2.161732	-0.603613	0.658986
H	2.674069	4.224319	-0.212782
H	4.084910	0.613416	1.595881
H	1.653923	-4.316739	-1.061808

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	1.729228
O2	C6	1.416318
O2	H38	0.959465
N3	C11	1.444152
N3	C16	1.339661
N3	N4	1.337799
N4	C21	1.310590
N5	C21	1.347616
N5	C16	1.309089
C6	C8	1.560323
C6	C7	1.559158
C6	C11	1.531349
C7	C9	1.534380
C7	C14	1.532371
C7	C13	1.525187
C8	C10	1.549249
C8	C12	1.537315
C8	H23	1.095369
C9	C10	1.529770
C9	H24	1.094757
C9	H25	1.091738
C10	H26	1.091865
C10	H27	1.089808
C11	H29	1.092540
C11	H28	1.087255
C12	C15	1.503539
C12	H30	1.092651
C12	H31	1.090248
C13	H32	1.092403
C13	H34	1.091618
C13	H33	1.088050
C14	H36	1.091446
C14	H37	1.091261
C14	H35	1.089225
C15	C18	1.392988
C15	C17	1.389929
C16	H39	1.077756
C17	C19	1.387086
C17	H40	1.083559
C18	C20	1.384312
C18	H41	1.084026
C19	C22	1.383949
C19	H42	1.081241
C20	C22	1.386537
C20	H43	1.081296
C21	H44	1.078825

Total SCF energy

	Value	Units
Total Energy	-1360.82034780	Eh
Nuclear Repulsion	1977.39587392	Eh
Electronic Energy	-3338.21622172	Eh
One Electron Energy	-5786.92598748	Eh
Two Electron Energy	2448.70976576	Eh
Potential Energy	-2716.96632205	Eh
Kinetic Energy	1356.14597425	Eh
Virial Ratio	2.00344681
Dispersion correction	-0.025286629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.80204	35.27254	-1.52950
y	-2.08993	3.04092	0.95100
z	-7.26500	7.12423	-0.14078
μ [Debye]			4.59185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8203478	Eh
Final Single Point Energy	-1360.84563443
Nuclear Repulsion	1977.39587392	Eh
Dispersion correction	-0.025286629	Eh

Report data

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