metconazole_trans_CONF5_gas

Title:	metconazole_trans_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465583
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_trans_CONF5_gas
Cl	-4.766147	0.612288	-1.430887
O	2.555720	0.504315	1.699316
N	0.316464	1.529247	0.434431
N	0.411603	1.929203	1.707678
N	-1.516332	2.603891	0.955690
C	2.150905	-0.183263	0.507749
C	3.404865	-0.717082	-0.283633
C	1.355459	-1.441781	0.927962
C	3.530647	-2.191970	0.187492
C	2.501277	-2.393248	1.299441
C	1.421164	0.896780	-0.286611
C	0.450425	-2.097051	-0.126811
C	4.669012	0.082282	0.045694
C	3.220988	-0.664127	-1.805900
C	-0.834299	-1.381798	-0.451025
C	-0.862784	1.959576	0.004169
C	-1.164248	-1.051843	-1.762201
C	-1.765824	-1.095866	0.546142
C	-2.372971	-0.444093	-2.076197
C	-2.974440	-0.487639	0.253305
C	-0.712728	2.566667	1.999948
C	-3.274434	-0.156880	-1.062164
H	0.737729	-1.210088	1.801724
H	4.543677	-2.423858	0.517807
H	3.321340	-2.872411	-0.640198
H	2.169171	-3.428034	1.382459
H	2.920249	-2.149166	2.281143
H	0.983792	0.497014	-1.196582
H	2.124096	1.686571	-0.562814
H	0.190860	-3.085363	0.263297
H	0.998793	-2.296237	-1.048562
H	4.999343	-0.028048	1.078862
H	5.489385	-0.276455	-0.575998
H	4.556925	1.148919	-0.155115
H	4.060109	-1.169775	-2.283470
H	2.318107	-1.166682	-2.153724
H	3.214592	0.355439	-2.196006
H	3.112134	-0.061556	2.243539
H	-1.215900	1.781708	-1.000430
H	-0.480355	-1.296853	-2.567405
H	1.240910	1.624653	2.228918
H	-2.617571	-0.211304	-3.103864
H	-3.688531	-0.280612	1.038332
H	-0.913216	2.987888	2.972746
H	-1.562172	-1.374381	1.573797

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.718367
O2	C6	1.434040
O2	H38	0.962281
N3	N4	1.337974
N3	C16	1.327002
N3	C11	1.462969
N4	C21	1.325105
N4	H41	1.025764
N5	C21	1.318196
N5	C16	1.321991
C6	C11	1.526441
C6	C8	1.546991
C6	C7	1.575964
C7	C9	1.553407
C7	C14	1.534246
C7	C13	1.531505
C8	C10	1.534987
C8	H23	1.094866
C8	C12	1.536558
C9	C10	1.528576
C9	H24	1.090463
C9	H25	1.091733
C10	H27	1.094921
C10	H26	1.089940
C11	H29	1.092781
C11	H28	1.085889
C12	H31	1.090875
C12	C15	1.505728
C12	H30	1.093764
C13	H33	1.090048
C13	H34	1.091147
C13	H32	1.090288
C14	H36	1.090292
C14	H35	1.089898
C14	H37	1.091668
C15	C17	1.391732
C15	C18	1.394216
C16	H39	1.079605
C17	C19	1.388872
C17	H40	1.084478
C18	C20	1.384358
C18	H45	1.084029
C19	H42	1.081721
C19	C22	1.386863
C20	H43	1.081228
C20	C22	1.389193
C21	H44	1.078869

Total SCF energy

	Value	Units
Total Energy	-1361.19389616	Eh
Nuclear Repulsion	2105.99590276	Eh
Electronic Energy	-3467.18979891	Eh
One Electron Energy	-6021.60517177	Eh
Two Electron Energy	2554.41537286	Eh
Potential Energy	-2717.67492013	Eh
Kinetic Energy	1356.48102397	Eh
Virial Ratio	2.00347434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.50793	-38.11588	2.39205
y	-12.93408	13.57962	0.64553
z	2.20024	-0.80553	1.39470
μ [Debye]			7.22686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19389616	Eh
Dispersion correction	-0.02968968	Eh
Final Single Point Energy	-1361.22358584	Eh
Nuclear Repulsion	2105.99590276	Eh

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