oxpoconazole_CONF112_water

Title:	oxpoconazole_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211950
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_CONF112_water
Cl	-5.971384	1.910130	-1.979853
O	2.783806	1.677354	0.031203
O	1.948319	-1.671410	2.305442
N	2.361580	-0.505103	0.402428
N	1.743183	-2.763926	0.324772
N	0.558097	-4.232550	-0.808516
C	2.526645	0.800777	1.103066
C	2.795560	-0.401082	-1.017381
C	3.503237	0.954591	-0.939113
C	1.254581	1.272800	1.801354
C	3.712727	0.787192	2.062764
C	3.789042	-1.469683	-1.449922
C	1.625955	-0.316908	-1.992032
C	0.003758	1.285496	0.935817
C	2.035816	-1.595829	1.095312
C	-1.215253	1.790942	1.709423
C	-2.433158	1.835921	0.832549
C	2.449780	-3.940608	0.363276
C	0.606626	-3.003848	-0.378426
C	-3.216159	0.700605	0.637415
C	-2.772825	2.994958	0.139883
C	1.710103	-4.823506	-0.358891
C	-4.304581	0.713026	-0.222275
C	-3.857812	3.029180	-0.724008
C	-4.614460	1.882027	-0.899106
H	4.556270	0.834089	-0.655614
H	3.467141	1.493489	-1.885306
H	1.456602	2.284563	2.166260
H	1.087560	0.664622	2.690855
H	3.534200	0.145528	2.921073
H	3.881751	1.798857	2.433050
H	4.628069	0.448292	1.575946
H	4.551044	-1.646991	-0.690257
H	4.298067	-1.121699	-2.350411
H	3.316919	-2.417286	-1.701461
H	1.102551	-1.264843	-2.095744
H	0.904500	0.445591	-1.700166
H	2.004608	-0.056411	-2.981177
H	0.155736	1.917995	0.058277
H	-0.215113	0.280736	0.562475
H	-1.007628	2.787334	2.107440
H	-1.395589	1.139438	2.568216
H	3.399487	-4.027302	0.863634
H	-0.164435	-2.259878	-0.503951
H	-2.977998	-0.215198	1.165155
H	-2.182664	3.893435	0.273887
H	1.948152	-5.850966	-0.581980
H	-4.901053	-0.178696	-0.359231
H	-4.105686	3.940477	-1.251001

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	1.734949
O2	C7	1.408336
O2	C9	1.407651
O3	C15	1.215641
N4	C7	1.491128
N4	C8	1.488293
N4	C15	1.332627
N5	C15	1.429621
N5	C18	1.373078
N5	C19	1.357870
N6	C22	1.370587
N6	C19	1.302705
C7	C10	1.525962
C7	C11	1.525777
C8	C9	1.531268
C8	C13	1.524797
C8	C12	1.521843
C9	H26	1.097165
C9	H27	1.089493
C10	C14	1.521142
C10	H28	1.094364
C10	H29	1.090408
C11	H32	1.090732
C11	H31	1.090480
C11	H30	1.086416
C12	H34	1.091366
C12	H33	1.090494
C12	H35	1.088174
C13	H38	1.090708
C13	H37	1.089536
C13	H36	1.087791
C14	C16	1.529683
C14	H40	1.093998
C14	H39	1.092350
C16	C17	1.501407
C16	H42	1.092934
C16	H41	1.092851
C17	C20	1.392878
C17	C21	1.392310
C18	C22	1.359469
C18	H43	1.076948
C19	H44	1.078788
C20	C23	1.387041
C20	H45	1.083478
C21	C24	1.387327
C21	H46	1.083286
C22	H47	1.078012
C23	C25	1.385889
C23	H48	1.081529
C24	C25	1.385329
C24	H49	1.081492

Solvation input


CPCM Dielectric	-0.03718840Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51280212	Eh
Nuclear Repulsion	2394.49615760	Eh
Electronic Energy	-3908.00895972	Eh
One Electron Energy	-6825.89865799	Eh
Two Electron Energy	2917.88969827	Eh
Potential Energy	-3021.67824036	Eh
Kinetic Energy	1508.16543823	Eh
Virial Ratio	2.00354561
Dispersion correction	-0.028739593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.75588	-31.09600	2.65988
y	0.48999	0.96660	1.45659
z	5.09257	-5.47254	-0.37997
μ [Debye]			7.76851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51280212	Eh
Final Single Point Energy	-1513.54154172
CPCM Dielectric	-0.0371884	Eh
Nuclear Repulsion	2394.4961576	Eh
Dispersion correction	-0.028739593	Eh

Report data

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