oxpoconazole_CONF10_gas

Title:	oxpoconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212430
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF10_gas
Cl	-5.214522	-0.809305	-0.924965
O	3.317577	1.423472	1.007561
O	1.449835	-1.324073	-1.874243
N	2.416046	-0.338668	-0.067648
N	0.448771	-1.612480	0.140468
N	-1.573543	-2.294253	0.694453
C	2.262418	0.506459	1.154521
C	3.675376	-0.010264	-0.769511
C	4.366396	0.768506	0.349353
C	0.956161	1.297643	1.199768
C	2.455099	-0.268765	2.458478
C	4.458276	-1.263392	-1.136557
C	3.484748	0.893391	-1.988446
C	0.713529	2.240644	0.029602
C	1.468159	-1.073144	-0.694858
C	-0.638884	2.957895	0.123648
C	-1.807652	2.045588	-0.122375
C	0.604882	-2.496824	1.185333
C	-0.889367	-1.560405	-0.126763
C	-2.199477	1.742925	-1.423919
C	-2.502264	1.445850	0.922727
C	-0.654225	-2.896578	1.506868
C	-3.247697	0.873505	-1.679364
C	-3.544807	0.563310	0.687563
C	-3.915613	0.284094	-0.616519
H	4.916229	0.095824	1.022824
H	5.066130	1.514415	-0.028847
H	0.977175	1.881505	2.125790
H	0.124475	0.600809	1.313410
H	1.559400	-0.814065	2.744426
H	2.679135	0.439838	3.255921
H	3.279770	-0.979461	2.394968
H	4.557901	-1.929761	-0.278642
H	5.462191	-0.988209	-1.464245
H	3.987180	-1.813398	-1.948330
H	2.998349	1.830609	-1.719336
H	4.461673	1.138206	-2.409389
H	2.899499	0.408389	-2.764357
H	1.506836	2.989417	-0.000565
H	0.758686	1.701944	-0.921298
H	-0.654566	3.768305	-0.608807
H	-0.733615	3.433354	1.103879
H	1.571264	-2.786468	1.557623
H	-1.289628	-0.945716	-0.918505
H	-1.680191	2.197619	-2.259521
H	-2.223730	1.664510	1.946722
H	-0.948029	-3.595008	2.274126
H	-3.542978	0.653897	-2.696176
H	-4.056949	0.087452	1.511358

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	C25	1.725638
O2	C7	1.405657
O2	C9	1.400800
O3	C15	1.205923
N4	C7	1.493833
N4	C8	1.478639
N4	C15	1.353269
N5	C15	1.424010
N5	C18	1.377744
N5	C19	1.365554
N6	C22	1.366733
N6	C19	1.296544
C7	C11	1.529183
C7	C10	1.527850
C8	C13	1.529292
C8	C9	1.528348
C8	C12	1.522493
C9	H26	1.099264
C9	H27	1.090433
C10	C14	1.522304
C10	H28	1.094922
C10	H29	1.090960
C11	H32	1.090507
C11	H31	1.090058
C11	H30	1.086920
C12	H34	1.091307
C12	H33	1.090867
C12	H35	1.087848
C13	H37	1.091563
C13	H36	1.089670
C13	H38	1.086177
C14	C16	1.533726
C14	H40	1.093822
C14	H39	1.091287
C16	C17	1.502947
C16	H42	1.093567
C16	H41	1.092475
C17	C20	1.392533
C17	C21	1.390831
C18	C22	1.359610
C18	H43	1.075355
C19	H44	1.079308
C20	C23	1.385608
C20	H45	1.083806
C21	C24	1.386028
C21	H46	1.083494
C22	H47	1.078337
C23	C25	1.386779
C23	H48	1.081353
C24	C25	1.384228
C24	H49	1.080448

Total SCF energy

	Value	Units
Total Energy	-1513.49203209	Eh
Nuclear Repulsion	2531.49077759	Eh
Electronic Energy	-4044.98280968	Eh
One Electron Energy	-7100.33681483	Eh
Two Electron Energy	3055.35400515	Eh
Potential Energy	-3021.68937427	Eh
Kinetic Energy	1508.19734219	Eh
Virial Ratio	2.00351061
Dispersion correction	-0.033142219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.67624	-34.59117	2.08507
y	11.15686	-10.14923	1.00763
z	5.43453	-4.65125	0.78329
μ [Debye]			6.21384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49203209	Eh
Final Single Point Energy	-1513.52517431
Nuclear Repulsion	2531.49077759	Eh
Dispersion correction	-0.033142219	Eh

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