oxpoconazole_CONF281_gas

Title:	oxpoconazole_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212313
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_CONF281_gas
Cl	-5.786634	2.600094	-2.214827
O	2.916864	1.447961	0.614506
O	2.970521	-2.672724	-0.983583
N	2.412082	-0.630743	-0.138824
N	1.614813	-2.613373	0.834961
N	-0.204964	-3.371292	1.826842
C	2.426698	0.217211	1.092806
C	2.990822	0.113475	-1.277332
C	2.738401	1.529596	-0.773920
C	1.060091	0.436130	1.748546
C	3.421409	-0.301618	2.124810
C	4.493306	-0.117796	-1.454340
C	2.236109	-0.152432	-2.571540
C	-0.058001	0.933415	0.843010
C	2.408356	-1.985813	-0.169891
C	-1.412796	0.907088	1.554636
C	-2.531089	1.329287	0.645949
C	2.004588	-3.682762	1.606195
C	0.263655	-2.497277	0.993213
C	-2.807724	2.675448	0.428189
C	-3.287120	0.386279	-0.042050
C	0.873892	-4.109887	2.228418
C	-3.803773	3.074869	-0.447638
C	-4.287787	0.765776	-0.922860
C	-4.539294	2.113001	-1.121595
H	3.456235	2.245982	-1.176376
H	1.730292	1.870286	-1.042349
H	1.222120	1.167611	2.545978
H	0.747962	-0.476765	2.257824
H	4.397552	-0.477743	1.673695
H	3.076823	-1.225072	2.587401
H	3.544504	0.436507	2.917415
H	4.716030	-1.147778	-1.717726
H	5.048364	0.138994	-0.551661
H	4.863572	0.520547	-2.258364
H	1.160141	-0.043579	-2.428256
H	2.545325	0.568924	-3.329985
H	2.435057	-1.147343	-2.963336
H	0.147792	1.953981	0.511943
H	-0.120259	0.329806	-0.067598
H	-1.373263	1.560174	2.430930
H	-1.605150	-0.100085	1.936021
H	3.025079	-4.021872	1.640976
H	-0.315825	-1.774230	0.441417
H	-2.239058	3.431812	0.956466
H	-3.100888	-0.669591	0.117127
H	0.775075	-4.912295	2.941289
H	-4.010421	4.124836	-0.602285
H	-4.869948	0.019656	-1.445751

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	1.728662
O2	C7	1.408467
O2	C9	1.402227
O3	C15	1.204147
N4	C7	1.495377
N4	C8	1.478175
N4	C15	1.355431
N5	C15	1.425928
N5	C18	1.374889
N5	C19	1.365339
N6	C22	1.367741
N6	C19	1.295547
C7	C10	1.531514
C7	C11	1.524357
C8	C12	1.530450
C8	C9	1.523988
C8	C13	1.521602
C9	H27	1.097455
C9	H26	1.091084
C10	C14	1.522307
C10	H28	1.094173
C10	H29	1.090947
C11	H32	1.090048
C11	H30	1.089670
C11	H31	1.088805
C12	H35	1.091345
C12	H34	1.090349
C12	H33	1.086205
C13	H37	1.091425
C13	H36	1.090911
C13	H38	1.087627
C14	C16	1.530547
C14	H40	1.094270
C14	H39	1.092479
C16	C17	1.501514
C16	H42	1.094007
C16	H41	1.093607
C17	C20	1.391437
C17	C21	1.390751
C18	C22	1.359438
C18	H43	1.075922
C19	H44	1.078459
C20	C23	1.385180
C20	H45	1.083764
C21	C24	1.386066
C21	H46	1.083919
C22	H47	1.077872
C23	C25	1.385785
C23	H48	1.081226
C24	C25	1.384834
C24	H49	1.081213

Total SCF energy

	Value	Units
Total Energy	-1513.49236770	Eh
Nuclear Repulsion	2405.77521767	Eh
Electronic Energy	-3919.26758536	Eh
One Electron Energy	-6848.06185622	Eh
Two Electron Energy	2928.79427085	Eh
Potential Energy	-3021.69194678	Eh
Kinetic Energy	1508.19957908	Eh
Virial Ratio	2.00350934
Dispersion correction	-0.029355705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90293	-30.68216	1.22077
y	-1.43220	2.43245	1.00026
z	7.42588	-7.13134	0.29454
μ [Debye]			4.08080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4923677	Eh
Final Single Point Energy	-1513.5217234
Nuclear Repulsion	2405.77521767	Eh
Dispersion correction	-0.029355705	Eh

Report data

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