metconazole_trans_CONF2_gas

Title:	metconazole_trans_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436265
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_CONF2_gas
Cl	4.592121	4.704693	1.063839
O	-1.581482	-1.494222	1.582180
N	-1.547255	-3.358441	-0.702255
N	-2.152541	-3.957384	0.327163
N	-2.767850	-4.923438	-1.593016
C	-1.277246	-1.075811	0.272774
C	-2.527083	-0.424825	-0.405524
C	-0.268095	0.107556	0.459607
C	-2.543102	0.947239	0.281446
C	-1.089337	1.397634	0.279695
C	-0.645823	-2.244511	-0.498319
C	0.999201	0.100875	-0.404861
C	-3.849450	-1.152113	-0.177432
C	-2.326810	-0.244036	-1.914145
C	1.909319	1.246938	-0.056333
C	-1.924523	-3.951314	-1.840442
C	2.074320	2.330205	-0.910578
C	2.597994	1.258300	1.153983
C	2.895621	3.397056	-0.576693
C	3.421961	2.313347	1.505665
C	-2.877182	-4.886275	-0.253290
C	3.565293	3.382273	0.634164
H	0.057203	0.031981	1.499761
H	-2.905991	0.836738	1.305802
H	-3.209832	1.650845	-0.222206
H	-0.843538	1.882034	-0.669466
H	-0.869847	2.130016	1.056046
H	0.221196	-2.610600	0.056085
H	-0.299954	-1.937244	-1.483963
H	0.742210	0.159716	-1.466715
H	1.550396	-0.833929	-0.269423
H	-4.669981	-0.529052	-0.539384
H	-3.918084	-2.099676	-0.712223
H	-4.035545	-1.339352	0.879228
H	-1.378523	0.227584	-2.175959
H	-2.383389	-1.193501	-2.449299
H	-3.118150	0.387979	-2.320944
H	-2.032109	-2.350417	1.545328
H	-1.563099	-3.648863	-2.811487
H	1.555349	2.346642	-1.861396
H	2.493597	0.425357	1.839548
H	3.013148	4.231422	-1.254224
H	3.951346	2.305229	2.448437
H	-3.502331	-5.558098	0.313291

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	1.728523
O2	H38	0.968242
O2	C6	1.407896
N3	C16	1.337647
N3	N4	1.335966
N3	C11	1.447415
N4	C21	1.313343
N5	C21	1.344693
N5	C16	1.310513
C6	C7	1.563958
C6	C8	1.566413
C6	C11	1.535949
C7	C14	1.532557
C7	C9	1.534518
C7	C13	1.526312
C8	C10	1.539840
C8	H23	1.092452
C8	C12	1.534076
C9	C10	1.521937
C9	H25	1.092362
C9	H24	1.092339
C10	H26	1.093603
C10	H27	1.089624
C11	H29	1.088822
C11	H28	1.092294
C12	C15	1.504409
C12	H30	1.094093
C12	H31	1.093626
C13	H32	1.092010
C13	H34	1.089137
C13	H33	1.090224
C14	H36	1.091364
C14	H35	1.090972
C14	H37	1.091397
C15	C18	1.392576
C15	C17	1.389398
C16	H39	1.079367
C17	C19	1.387150
C17	H40	1.083354
C18	C20	1.384098
C18	H41	1.083832
C19	C22	1.383782
C19	H42	1.081216
C20	C22	1.386600
C20	H43	1.081265
C21	H44	1.078504

Total SCF energy

	Value	Units
Total Energy	-1360.82513700	Eh
Nuclear Repulsion	1955.60631823	Eh
Electronic Energy	-3316.43145523	Eh
One Electron Energy	-5743.08058360	Eh
Two Electron Energy	2426.64912837	Eh
Potential Energy	-2716.96585137	Eh
Kinetic Energy	1356.14071437	Eh
Virial Ratio	2.00345423
Dispersion correction	-0.025488106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.25429	26.27782	0.02353
y	-11.30748	11.34370	0.03622
z	-8.17786	7.44560	-0.73226
μ [Debye]			1.86450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.825137	Eh
Final Single Point Energy	-1360.85062511
Nuclear Repulsion	1955.60631823	Eh
Dispersion correction	-0.025488106	Eh

Report data

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