metconazole_trans_CONF27_gas

Title:	metconazole_trans_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436262
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_CONF27_gas
Cl	4.534592	3.871442	1.003850
O	-2.317812	-1.397973	1.342235
N	-1.164307	-2.819140	-0.858886
N	-0.286283	-2.956266	-1.858729
N	0.140038	-4.445824	-0.240871
C	-2.191930	-0.731910	0.109825
C	-3.352984	0.282634	-0.181249
C	-0.951708	0.183728	0.033631
C	-2.759415	1.165018	-1.298187
C	-1.223834	1.070065	-1.180923
C	-2.229354	-1.847339	-0.941431
C	0.442173	-0.445842	0.065320
C	-3.647027	1.128801	1.064548
C	-4.671974	-0.365923	-0.596809
C	1.492199	0.604975	0.298648
C	-0.898671	-3.722088	0.096083
C	1.767443	1.065439	1.582983
C	2.188193	1.176931	-0.760914
C	2.698275	2.065702	1.810533
C	3.122289	2.180430	-0.555115
C	0.477902	-3.937059	-1.442211
C	3.370514	2.621537	0.733830
H	-1.007114	0.824569	0.924482
H	-3.115289	2.193115	-1.214417
H	-3.089550	0.813713	-2.278379
H	-0.797535	0.611994	-2.077475
H	-0.748409	2.045002	-1.079856
H	-2.186802	-1.438309	-1.949185
H	-3.175794	-2.381189	-0.847034
H	0.651556	-0.962999	-0.870888
H	0.493339	-1.194570	0.860499
H	-4.068242	0.528031	1.872905
H	-2.777241	1.662757	1.450195
H	-4.390046	1.888713	0.819408
H	-5.016392	-1.083853	0.150314
H	-5.447621	0.395315	-0.696510
H	-4.613720	-0.876767	-1.558185
H	-2.150249	-0.774159	2.053692
H	-1.476809	-3.812981	1.000458
H	1.251582	0.627203	2.429867
H	2.002146	0.830488	-1.770380
H	2.904423	2.406599	2.815767
H	3.655610	2.612834	-1.390414
H	1.306347	-4.300845	-2.029634

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	1.729234
O2	C6	1.406528
O2	H38	0.960933
N3	C11	1.444138
N3	N4	1.337690
N3	C16	1.340837
N4	C21	1.311267
N5	C16	1.310057
N5	C21	1.347669
C6	C8	1.543486
C6	C7	1.569098
C6	C11	1.533206
C7	C9	1.542231
C7	C13	1.534428
C7	C14	1.527433
C8	C12	1.529793
C8	C10	1.528001
C8	H23	1.098800
C9	H25	1.092328
C9	C10	1.542976
C9	H24	1.091168
C10	H27	1.089379
C10	H26	1.093328
C11	H28	1.088432
C11	H29	1.090713
C12	H31	1.093399
C12	C15	1.503733
C12	H30	1.089852
C13	H34	1.090705
C13	H33	1.091036
C13	H32	1.091690
C14	H35	1.091897
C14	H37	1.090229
C14	H36	1.091353
C15	C18	1.390760
C15	C17	1.391870
C16	H39	1.077218
C17	H40	1.084148
C17	C19	1.385191
C18	C20	1.386326
C18	H41	1.083355
C19	C22	1.385694
C19	H42	1.081297
C20	C22	1.384764
C20	H43	1.081263
C21	H44	1.078762

Total SCF energy

	Value	Units
Total Energy	-1360.82190149	Eh
Nuclear Repulsion	1982.17367304	Eh
Electronic Energy	-3342.99557453	Eh
One Electron Energy	-5796.37791337	Eh
Two Electron Energy	2453.38233884	Eh
Potential Energy	-2716.96549666	Eh
Kinetic Energy	1356.14359516	Eh
Virial Ratio	2.00344971
Dispersion correction	-0.025492551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.76396	34.19823	-1.56573
y	-4.83603	5.71065	0.87462
z	-4.41432	4.55653	0.14221
μ [Debye]			4.57289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82190149	Eh
Final Single Point Energy	-1360.84739404
Nuclear Repulsion	1982.17367304	Eh
Dispersion correction	-0.025492551	Eh

Report data

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