metconazole_trans_CONF6_gas

Title:	metconazole_trans_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436255
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_CONF6_gas
Cl	5.291466	1.543838	0.778967
O	-1.690046	-0.741376	1.633576
N	-0.536249	-2.145216	-0.689910
N	-0.672151	-3.018764	0.311331
N	-0.533085	-4.102975	-1.638872
C	-1.684156	-0.183998	0.339843
C	-3.070092	-0.401241	-0.356912
C	-1.602364	1.363369	0.579520
C	-3.921062	0.657183	0.356362
C	-3.037974	1.893557	0.394570
C	-0.473383	-0.719934	-0.437435
C	-0.614405	2.200981	-0.238996
C	-3.688693	-1.785247	-0.177184
C	-3.008887	-0.089337	-1.856230
C	0.856460	2.011255	0.031649
C	-0.450077	-2.811029	-1.846004
C	1.767018	1.998959	-1.020323
C	1.358035	1.881816	1.324403
C	3.128970	1.859158	-0.803937
C	2.715425	1.737986	1.560738
C	-0.670849	-4.179348	-0.303572
C	3.597356	1.726523	0.492074
H	-1.332277	1.465835	1.631984
H	-4.146262	0.318827	1.370126
H	-4.875055	0.827320	-0.147639
H	-3.123816	2.450032	-0.543121
H	-3.314298	2.588802	1.188150
H	0.436721	-0.522468	0.129026
H	-0.366041	-0.234882	-1.406640
H	-0.858417	3.250006	-0.036404
H	-0.802688	2.074783	-1.309635
H	-4.713621	-1.771566	-0.553821
H	-3.164788	-2.567559	-0.726352
H	-3.739302	-2.077751	0.870834
H	-2.477987	-0.863646	-2.412273
H	-4.018640	-0.048759	-2.268933
H	-2.534861	0.865897	-2.086516
H	-1.531318	-1.694229	1.565889
H	-0.323918	-2.322472	-2.800031
H	1.408415	2.101309	-2.038064
H	0.684665	1.882889	2.171800
H	3.818723	1.850954	-1.636587
H	3.084818	1.633355	2.571512
H	-0.769563	-5.109257	0.233715

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	1.727915
O2	C6	1.408705
O2	H38	0.968352
N3	C11	1.448836
N3	C16	1.336894
N3	N4	1.335679
N4	C21	1.313416
N5	C16	1.311075
N5	C21	1.344559
C6	C7	1.566359
C6	C8	1.567954
C6	C11	1.535370
C7	C13	1.526579
C7	C14	1.532640
C7	C9	1.534005
C8	H23	1.091388
C8	C10	1.541519
C8	C12	1.532196
C9	H24	1.092208
C9	C10	1.519844
C9	H25	1.092276
C10	H27	1.090637
C10	H26	1.093754
C11	H28	1.090028
C11	H29	1.089108
C12	C15	1.507544
C12	H30	1.095919
C12	H31	1.094369
C13	H34	1.089248
C13	H33	1.089988
C13	H32	1.092026
C14	H35	1.091143
C14	H36	1.091591
C14	H37	1.090965
C15	C18	1.392675
C15	C17	1.391371
C16	H39	1.079246
C17	C19	1.386103
C17	H40	1.083913
C18	C20	1.385297
C18	H41	1.082363
C19	H42	1.081264
C19	C22	1.384421
C20	H43	1.081232
C20	C22	1.385632
C21	H44	1.078495

Total SCF energy

	Value	Units
Total Energy	-1360.82350175	Eh
Nuclear Repulsion	2013.56745110	Eh
Electronic Energy	-3374.39095284	Eh
One Electron Energy	-5859.07593631	Eh
Two Electron Energy	2484.68498347	Eh
Potential Energy	-2716.96117670	Eh
Kinetic Energy	1356.13767495	Eh
Virial Ratio	2.00345527
Dispersion correction	-0.026445011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.63003	36.95843	-0.67160
y	1.51615	-0.56843	0.94772
z	-6.61737	6.00839	-0.60898
μ [Debye]			3.33361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82350175	Eh
Final Single Point Energy	-1360.84994676
Nuclear Repulsion	2013.5674511	Eh
Dispersion correction	-0.026445011	Eh

Report data

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