metconazole_trans_CONF77_gas

Title:	metconazole_trans_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207720
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_CONF77_gas
Cl	4.547187	3.896366	0.767774
O	-2.340175	-1.140302	1.440220
N	-1.155378	-2.868276	-0.630888
N	-0.306942	-3.148809	-1.626446
N	0.180394	-4.382138	0.178644
C	-2.213503	-0.697437	0.109317
C	-3.337234	0.299450	-0.340150
C	-0.957121	0.183645	0.001722
C	-2.672398	1.047920	-1.516260
C	-1.147985	0.921013	-1.323308
C	-2.222171	-1.915158	-0.831926
C	0.423201	-0.452827	0.178035
C	-3.673052	1.282379	0.788586
C	-4.648913	-0.364752	-0.762017
C	1.477098	0.609760	0.328689
C	-0.851141	-3.618045	0.438288
C	2.283941	0.983179	-0.740144
C	1.648083	1.275157	1.539590
C	3.228212	1.991155	-0.616364
C	2.586806	2.283063	1.684578
C	0.477078	-4.055286	-1.094447
C	3.372376	2.637876	0.599200
H	-1.055023	0.910074	0.814480
H	-2.999022	2.088675	-1.542812
H	-2.976322	0.614447	-2.471859
H	-0.703441	0.343907	-2.138787
H	-0.642181	1.885844	-1.320902
H	-2.155244	-1.615179	-1.876562
H	-3.171722	-2.445290	-0.720281
H	0.673531	-1.082626	-0.675927
H	0.425861	-1.092472	1.063713
H	-4.404312	2.006974	0.426932
H	-4.113897	0.786987	1.654466
H	-2.812564	1.848446	1.141498
H	-4.547459	-1.000186	-1.641673
H	-5.086635	-0.967290	0.039708
H	-5.386767	0.399229	-1.011468
H	-3.227283	-1.488452	1.572289
H	-1.387007	-3.569892	1.371441
H	2.177730	0.475150	-1.691116
H	1.039936	0.995446	2.392200
H	3.848682	2.268097	-1.457487
H	2.711328	2.785797	2.633797
H	1.288973	-4.500138	-1.648147

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	1.729854
O2	C6	1.408360
O2	H38	0.962087
N3	C11	1.444610
N3	C16	1.340840
N3	N4	1.337789
N4	C21	1.311263
N5	C21	1.347447
N5	C16	1.309701
C6	C7	1.567985
C6	C11	1.539109
C6	C8	1.538304
C7	C9	1.544490
C7	C13	1.533939
C7	C14	1.529587
C8	C12	1.530187
C8	C10	1.528347
C8	H23	1.094468
C9	C10	1.541808
C9	H25	1.092446
C9	H24	1.091127
C10	H26	1.093470
C10	H27	1.089377
C11	H29	1.093230
C11	H28	1.088913
C12	C15	1.504156
C12	H31	1.092510
C12	H30	1.090212
C13	H32	1.091134
C13	H33	1.090645
C13	H34	1.088769
C14	H36	1.094265
C14	H37	1.091018
C14	H35	1.089892
C15	C18	1.392218
C15	C17	1.390267
C16	H39	1.077147
C17	C19	1.386717
C17	H40	1.083385
C18	C20	1.384954
C18	H41	1.083986
C19	C22	1.384423
C19	H42	1.081281
C20	C22	1.386022
C20	H43	1.081325
C21	H44	1.078726

Total SCF energy

	Value	Units
Total Energy	-1360.81938095	Eh
Nuclear Repulsion	1983.26121564	Eh
Electronic Energy	-3344.08059659	Eh
One Electron Energy	-5798.66679613	Eh
Two Electron Energy	2454.58619954	Eh
Potential Energy	-2716.95864194	Eh
Kinetic Energy	1356.13926099	Eh
Virial Ratio	2.00345106
Dispersion correction	-0.025564548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.53336	34.44031	-2.09305
y	-5.80595	6.16329	0.35734
z	-5.63085	5.42173	-0.20913
μ [Debye]			5.42319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81938095	Eh
Final Single Point Energy	-1360.8449455
Nuclear Repulsion	1983.26121564	Eh
Dispersion correction	-0.025564548	Eh

Report data

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