oxpoconazole_CONF16_gas

Title:	oxpoconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212393
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_CONF16_gas
Cl	-5.225827	-0.878764	1.229556
O	2.991086	1.601292	0.606257
O	2.644742	-2.029673	-1.839096
N	2.603196	-0.472805	-0.187789
N	0.667500	-1.685827	-0.800635
N	-1.405937	-2.109520	-1.422687
C	1.942713	0.670945	0.520377
C	4.067061	-0.252347	-0.245463
C	4.179509	0.879920	0.774001
C	0.820049	1.306796	-0.292655
C	1.482181	0.295136	1.934945
C	4.855679	-1.475493	0.199019
C	4.536418	0.250924	-1.612440
C	0.342062	2.648992	0.254688
C	2.051973	-1.411547	-0.988433
C	-0.988506	3.079920	-0.376930
C	-2.109519	2.145130	-0.015692
C	-0.014210	-2.060856	0.334112
C	-0.224833	-1.761410	-1.829838
C	-2.551924	1.166556	-0.897982
C	-2.677718	2.183442	1.255742
C	-1.287115	-2.310901	-0.075981
C	-3.513839	0.238186	-0.530432
C	-3.644242	1.270084	1.641034
C	-4.050461	0.294583	0.742769
H	4.285536	0.492018	1.797107
H	5.024663	1.538603	0.572842
H	-0.024931	0.620232	-0.315968
H	1.158276	1.437829	-1.325284
H	0.472411	-0.108429	1.937644
H	1.477827	1.184857	2.563531
H	2.144059	-0.436576	2.398348
H	4.820965	-2.273727	-0.538510
H	4.478755	-1.863413	1.146480
H	5.902770	-1.203299	0.343220
H	3.999719	1.154570	-1.903384
H	5.598278	0.498321	-1.559780
H	4.406469	-0.496286	-2.389308
H	0.204268	2.596881	1.337756
H	1.096346	3.417063	0.076988
H	-0.881332	3.132348	-1.463765
H	-1.225638	4.092987	-0.043002
H	0.465849	-2.168517	1.289426
H	0.058961	-1.535880	-2.845912
H	-2.125485	1.105398	-1.891896
H	-2.358055	2.939060	1.964405
H	-2.124193	-2.626786	0.526088
H	-3.810034	-0.537747	-1.221726
H	-4.075495	1.311205	2.631880

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	1.730662
O2	C7	1.404282
O2	C9	1.400309
O3	C15	1.207097
N4	C7	1.498633
N4	C8	1.481495
N4	C15	1.351338
N5	C15	1.423820
N5	C18	1.375873
N5	C19	1.364269
N6	C22	1.366854
N6	C19	1.296904
C7	C11	1.534381
C7	C10	1.525025
C8	C13	1.530426
C8	C9	1.527737
C8	C12	1.521699
C9	H26	1.099298
C9	H27	1.090236
C10	C14	1.526285
C10	H29	1.094482
C10	H28	1.088993
C11	H32	1.090058
C11	H31	1.089377
C11	H30	1.087432
C12	H35	1.091459
C12	H34	1.090979
C12	H33	1.087351
C13	H37	1.091570
C13	H36	1.090537
C13	H38	1.085695
C14	C16	1.534618
C14	H39	1.093041
C14	H40	1.091080
C16	C17	1.503661
C16	H41	1.093364
C16	H42	1.092723
C17	C21	1.393148
C17	C20	1.389879
C18	C22	1.360509
C18	H43	1.074557
C19	H44	1.078800
C20	C23	1.386450
C20	H45	1.083262
C21	C24	1.384500
C21	H46	1.084134
C22	H47	1.078411
C23	C25	1.382818
C23	H48	1.080597
C24	C25	1.386902
C24	H49	1.081409

Total SCF energy

	Value	Units
Total Energy	-1513.49170774	Eh
Nuclear Repulsion	2502.05327019	Eh
Electronic Energy	-4015.54497793	Eh
One Electron Energy	-7041.27532053	Eh
Two Electron Energy	3025.73034260	Eh
Potential Energy	-3021.68822894	Eh
Kinetic Energy	1508.19652120	Eh
Virial Ratio	2.00351094
Dispersion correction	-0.032138947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.35495	-32.71935	1.63560
y	12.62938	-11.37862	1.25075
z	1.05584	0.00239	1.05824
μ [Debye]			5.88438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49170774	Eh
Final Single Point Energy	-1513.52384669
Nuclear Repulsion	2502.05327019	Eh
Dispersion correction	-0.032138947	Eh

Report data

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