metconazole_trans_CONF57_gas

Title:	metconazole_trans_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207726
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_CONF57_gas
Cl	4.443783	1.639720	2.203583
O	-1.186903	-0.216567	1.276648
N	-0.594155	-2.107138	-0.813003
N	-0.219660	-2.362410	-2.071536
N	1.321011	-3.124529	-0.633794
C	-1.950636	-0.167790	0.097548
C	-3.451783	0.189787	0.391117
C	-1.565557	0.968142	-0.874536
C	-3.978716	0.603809	-1.001071
C	-2.753761	1.034393	-1.832199
C	-1.906850	-1.577618	-0.518271
C	-0.207275	0.971569	-1.576881
C	-3.537953	1.365079	1.372371
C	-4.274133	-0.948785	0.994830
C	0.964582	1.143228	-0.643378
C	0.334284	-2.575744	0.032718
C	2.015559	0.233015	-0.626084
C	1.034813	2.230592	0.229175
C	3.086172	0.375350	0.242940
C	2.098282	2.391537	1.103264
C	0.934067	-2.967554	-1.915580
C	3.119713	1.454471	1.109376
H	-1.592275	1.883233	-0.272652
H	-4.716178	1.403548	-0.915353
H	-4.496367	-0.228636	-1.483105
H	-2.594270	0.359844	-2.677419
H	-2.861491	2.033433	-2.256065
H	-2.475365	-1.635661	-1.444911
H	-2.370833	-2.268999	0.184374
H	-0.218936	1.815070	-2.276038
H	-0.076675	0.080538	-2.190986
H	-4.584629	1.633406	1.524512
H	-3.118282	1.104410	2.343146
H	-3.034296	2.266206	1.022312
H	-5.270885	-0.588563	1.254516
H	-4.417642	-1.785698	0.310992
H	-3.819833	-1.329898	1.911700
H	-0.456591	0.405906	1.225345
H	0.249556	-2.493416	1.103940
H	2.007293	-0.608632	-1.304400
H	0.251749	2.979973	0.226083
H	3.882947	-0.355386	0.245570
H	2.134662	3.241226	1.771050
H	1.512738	-3.312634	-2.758416

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	1.727648
O2	C6	1.405683
O2	H38	0.960968
N3	C11	1.445831
N3	C16	1.340461
N3	N4	1.337653
N4	C21	1.312100
N5	C21	1.348088
N5	C16	1.311119
C6	C7	1.570823
C6	C8	1.543883
C6	C11	1.539079
C7	C9	1.545076
C7	C13	1.533491
C7	C14	1.528750
C8	C12	1.529127
C8	C10	1.527526
C8	H23	1.095614
C9	C10	1.541652
C9	H25	1.092375
C9	H24	1.091229
C10	H26	1.093092
C10	H27	1.090573
C11	H29	1.089494
C11	H28	1.088687
C12	C15	1.508026
C12	H30	1.095651
C12	H31	1.090008
C13	H32	1.091181
C13	H34	1.090065
C13	H33	1.089255
C14	H37	1.091919
C14	H35	1.091197
C14	H36	1.090253
C15	C18	1.395938
C15	C17	1.390446
C16	H39	1.077717
C17	C19	1.386245
C17	H40	1.080995
C18	C20	1.385966
C18	H41	1.083868
C19	C22	1.384319
C19	H42	1.081126
C20	C22	1.386164
C20	H43	1.081311
C21	H44	1.079033

Total SCF energy

	Value	Units
Total Energy	-1360.81970855	Eh
Nuclear Repulsion	2052.12108249	Eh
Electronic Energy	-3412.94079104	Eh
One Electron Energy	-5936.26821342	Eh
Two Electron Energy	2523.32742238	Eh
Potential Energy	-2716.95404437	Eh
Kinetic Energy	1356.13433582	Eh
Virial Ratio	2.00345495
Dispersion correction	-0.027837837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.13378	37.67251	-1.46127
y	1.48480	-0.65112	0.83368
z	-7.36587	7.10551	-0.26036
μ [Debye]			4.32712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81970855	Eh
Final Single Point Energy	-1360.84754639
Nuclear Repulsion	2052.12108249	Eh
Dispersion correction	-0.027837837	Eh

Report data

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