metconazole_trans_CONF4_gas

Title:	metconazole_trans_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465620
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_CONF4_gas
Cl	-4.968590	-0.133407	-0.042416
O	2.049532	-0.123713	1.813579
N	0.181636	1.471004	0.522099
N	-0.454755	2.600207	0.169376
N	-1.681713	1.420088	1.518938
C	2.198613	-0.053707	0.407335
C	3.708291	0.006459	0.013021
C	1.697903	-1.439206	-0.127192
C	4.125288	-1.454395	0.207836
C	2.984631	-2.249457	-0.406541
C	1.476903	1.200180	-0.100329
C	0.754273	-1.487763	-1.340109
C	4.536148	0.957550	0.874674
C	3.881941	0.416106	-1.455030
C	-0.689550	-1.165743	-1.062488
C	-0.549003	0.745555	1.336577
C	-1.422602	-1.942145	-0.164552
C	-1.344548	-0.114549	-1.696240
C	-2.742022	-1.647987	0.138299
C	-2.666638	0.194237	-1.408974
C	-1.591005	2.557195	0.779790
C	-3.353675	-0.562170	-0.473085
H	1.177609	-1.911583	0.710435
H	4.224126	-1.679801	1.272082
H	5.089922	-1.669735	-0.253870
H	3.135072	-2.354945	-1.483630
H	2.912987	-3.260884	-0.007812
H	1.299131	1.162066	-1.173914
H	2.078034	2.091293	0.089850
H	0.800148	-2.510343	-1.726043
H	1.129574	-0.862978	-2.155151
H	4.177000	1.989717	0.844482
H	4.609788	0.643925	1.918693
H	5.562261	0.982216	0.507777
H	4.919613	0.267676	-1.754335
H	3.270124	-0.163931	-2.146102
H	3.661299	1.472118	-1.621715
H	2.658813	0.485884	2.242858
H	-0.286050	-0.191538	1.791801
H	-0.960959	-2.802365	0.306955
H	-0.821642	0.479436	-2.437121
H	-3.296255	-2.266878	0.831357
H	-3.158645	1.013207	-1.916414
H	-2.359266	3.309959	0.721959
H	-2.474738	1.104949	2.059506

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	1.725475
O2	C6	1.415856
O2	H38	0.962867
N3	N4	1.343319
N3	C16	1.312815
N3	C11	1.462354
N4	C21	1.290550
N5	C21	1.359257
N5	H45	1.010156
N5	C16	1.330895
C6	C7	1.561484
C6	C8	1.567175
C6	C11	1.533239
C7	C9	1.531644
C7	C14	1.533994
C7	C13	1.527209
C8	H23	1.093373
C8	C10	1.546031
C8	C12	1.537518
C9	H24	1.092335
C9	H25	1.090900
C9	C10	1.520092
C10	H27	1.089542
C10	H26	1.092649
C11	H29	1.091608
C11	H28	1.088871
C12	H31	1.093389
C12	H30	1.093947
C12	C15	1.505123
C13	H34	1.090014
C13	H33	1.092593
C13	H32	1.093283
C14	H35	1.090128
C14	H37	1.091617
C14	H36	1.090112
C15	C18	1.391285
C15	C17	1.395154
C16	H39	1.074484
C17	C19	1.385322
C17	H40	1.084164
C18	H41	1.084045
C18	C20	1.387729
C19	H42	1.081910
C19	C22	1.388131
C20	H43	1.081794
C20	C22	1.385662
C21	H44	1.077136

Total SCF energy

	Value	Units
Total Energy	-1361.20390546	Eh
Nuclear Repulsion	2115.86129254	Eh
Electronic Energy	-3477.06519800	Eh
One Electron Energy	-6041.61295670	Eh
Two Electron Energy	2564.54775871	Eh
Potential Energy	-2717.69973662	Eh
Kinetic Energy	1356.49583116	Eh
Virial Ratio	2.00347076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.78519	-41.38864	0.39655
y	-3.73106	4.93773	1.20666
z	-3.15532	4.42841	1.27309
μ [Debye]			4.57103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.20390546	Eh
Dispersion correction	-0.03038029	Eh
Final Single Point Energy	-1361.23428575	Eh
Nuclear Repulsion	2115.86129254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License