metconazole_cis_CONF63_gas

Title:	metconazole_cis_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436301
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_cis_CONF63_gas
Cl	4.825505	3.319129	1.382500
O	-2.238613	-0.754515	-1.816221
N	-1.233645	-2.925182	-0.103891
N	-0.959216	-3.224268	-1.376643
N	0.499343	-4.236770	-0.017948
C	-2.202462	-0.647112	-0.416816
C	-3.399306	0.264441	-0.012295
C	-0.965515	0.171101	0.041356
C	-2.889114	1.637142	-0.467640
C	-1.388314	1.645810	-0.151277
C	-2.317799	-2.030125	0.236896
C	0.351720	-0.153480	-0.671746
C	-3.625185	0.286437	1.504116
C	-4.709577	-0.116180	-0.693240
C	1.482610	0.705313	-0.174873
C	-0.351661	-3.537695	0.693094
C	2.040877	0.486569	1.081966
C	1.992774	1.748384	-0.938952
C	3.064492	1.281788	1.568532
C	3.017868	2.556763	-0.470814
C	0.088508	-4.011085	-1.278032
C	3.546823	2.319175	0.785704
H	-0.812354	-0.015080	1.110776
H	-3.429276	2.449236	0.023551
H	-3.051421	1.752697	-1.540242
H	-0.827724	2.112595	-0.961946
H	-1.162746	2.229198	0.741899
H	-3.257056	-2.502065	-0.060674
H	-2.317464	-1.944288	1.322127
H	0.224624	-0.003997	-1.745672
H	0.629719	-1.199781	-0.529861
H	-4.018913	-0.659236	1.882234
H	-2.725976	0.526458	2.073821
H	-4.366651	1.048781	1.747647
H	-5.486787	0.603667	-0.428897
H	-4.617514	-0.126841	-1.776755
H	-5.068956	-1.098210	-0.376003
H	-1.731818	-1.531277	-2.094047
H	-0.370008	-3.451354	1.768797
H	1.675873	-0.329367	1.695210
H	1.586253	1.935525	-1.925524
H	3.489102	1.094788	2.545232
H	3.403226	3.362035	-1.080799
H	0.567281	-4.434674	-2.146629

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	1.729480
O2	C6	1.403986
O2	H38	0.968188
N3	N4	1.335912
N3	C11	1.446600
N3	C16	1.337256
N4	C21	1.313975
N5	C16	1.310914
N5	C21	1.344444
C6	C8	1.552235
C6	C11	1.534069
C6	C7	1.557884
C7	C9	1.533605
C7	C13	1.533300
C7	C14	1.524916
C8	C10	1.546167
C8	H23	1.096258
C8	C12	1.532637
C9	H24	1.092035
C9	H25	1.090950
C9	C10	1.533806
C10	H27	1.090406
C10	H26	1.090566
C11	H29	1.088620
C11	H28	1.092465
C12	H31	1.091861
C12	H30	1.091703
C12	C15	1.504434
C13	H33	1.091215
C13	H34	1.090985
C13	H32	1.091921
C14	H37	1.092783
C14	H36	1.087471
C14	H35	1.091839
C15	C17	1.392536
C15	C18	1.389993
C16	H39	1.079318
C17	C19	1.384524
C17	H40	1.083996
C18	C20	1.386884
C18	H41	1.083331
C19	C22	1.386230
C19	H42	1.081298
C20	H43	1.081224
C20	C22	1.383864
C21	H44	1.078477

Total SCF energy

	Value	Units
Total Energy	-1360.82826794	Eh
Nuclear Repulsion	1985.30187520	Eh
Electronic Energy	-3346.13014314	Eh
One Electron Energy	-5802.69512238	Eh
Two Electron Energy	2456.56497924	Eh
Potential Energy	-2716.97247346	Eh
Kinetic Energy	1356.14420552	Eh
Virial Ratio	2.00345396
Dispersion correction	-0.025352396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49541	35.35608	-1.13933
y	-4.16479	4.00298	-0.16182
z	-2.07565	2.65267	0.57703
μ [Debye]			3.27213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82826794	Eh
Final Single Point Energy	-1360.85362034
Nuclear Repulsion	1985.3018752	Eh
Dispersion correction	-0.025352396	Eh

Report data

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