oxpoconazole_CONF49_gas

Title:	oxpoconazole_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212262
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_CONF49_gas
Cl	-4.223295	1.524048	-2.733126
O	1.617245	1.480233	-0.361252
O	1.802006	-1.554518	2.419169
N	1.669470	-0.656373	0.336127
N	1.805250	-2.983232	0.660002
N	1.286320	-5.115071	0.442606
C	1.740987	0.749777	0.830275
C	1.157519	-0.681517	-1.058636
C	0.713677	0.783568	-1.171983
C	0.569075	1.065641	1.776776
C	3.090459	1.081307	1.437068
C	2.255169	-0.948661	-2.087541
C	-0.035507	-1.602751	-1.276150
C	0.349734	2.561720	2.011665
C	1.757802	-1.671727	1.218452
C	-1.129340	2.898262	2.246705
C	-1.965137	2.590289	1.035030
C	2.767483	-3.538891	-0.148383
C	0.957468	-3.992845	1.004499
C	-2.796611	1.476185	0.987606
C	-1.867004	3.378029	-0.109446
C	2.421120	-4.850113	-0.268730
C	-3.495507	1.140070	-0.163036
C	-2.560509	3.063287	-1.265991
C	-3.368173	1.936299	-1.288333
H	0.789167	1.160832	-2.191939
H	-0.325522	0.913942	-0.840573
H	0.722640	0.556019	2.725857
H	-0.335512	0.626993	1.347453
H	3.893727	0.846497	0.739197
H	3.253512	0.533424	2.361368
H	3.141151	2.146677	1.662994
H	1.872448	-0.747579	-3.089380
H	2.584411	-1.984221	-2.078613
H	3.117062	-0.302022	-1.922789
H	-0.782758	-1.480761	-0.490587
H	-0.514038	-1.341594	-2.221874
H	0.240018	-2.653593	-1.338842
H	0.931120	2.899651	2.872765
H	0.702190	3.141896	1.156711
H	-1.219552	3.957314	2.500872
H	-1.505068	2.341860	3.109154
H	3.615885	-2.981621	-0.503203
H	0.112939	-3.830377	1.655989
H	-2.899237	0.849482	1.865614
H	-1.229997	4.254689	-0.103601
H	2.937386	-5.620267	-0.819019
H	-4.133696	0.267292	-0.181836
H	-2.473342	3.687193	-2.144888

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	1.728760
O2	C7	1.403073
O2	C9	1.399665
O3	C15	1.207234
N4	C7	1.492164
N4	C8	1.485964
N4	C15	1.348052
N5	C15	1.426241
N5	C18	1.374094
N5	C19	1.362619
N6	C22	1.365274
N6	C19	1.297405
C7	C10	1.539159
C7	C11	1.516306
C8	C9	1.535030
C8	C12	1.528021
C8	C13	1.522923
C9	H27	1.098528
C9	H26	1.090109
C10	C14	1.530208
C10	H29	1.093164
C10	H28	1.088141
C11	H32	1.090241
C11	H30	1.089678
C11	H31	1.086781
C12	H33	1.091142
C12	H35	1.090021
C12	H34	1.086676
C13	H37	1.091599
C13	H36	1.091043
C13	H38	1.088170
C14	C16	1.534980
C14	H39	1.092566
C14	H40	1.091685
C16	C17	1.503848
C16	H42	1.092965
C16	H41	1.092854
C17	C21	1.392835
C17	C20	1.390980
C18	C22	1.361526
C18	H43	1.075283
C19	H44	1.078918
C20	C23	1.387590
C20	H45	1.083599
C21	C24	1.384777
C21	H46	1.083672
C22	H47	1.078186
C23	C25	1.384373
C23	H48	1.081379
C24	C25	1.386695
C24	H49	1.081349

Total SCF energy

	Value	Units
Total Energy	-1513.49179648	Eh
Nuclear Repulsion	2478.91924946	Eh
Electronic Energy	-3992.41104593	Eh
One Electron Energy	-6994.48422408	Eh
Two Electron Energy	3002.07317815	Eh
Potential Energy	-3021.68902125	Eh
Kinetic Energy	1508.19722477	Eh
Virial Ratio	2.00351053
Dispersion correction	-0.031315814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99451	-17.78360	0.21091
y	4.53309	-2.97116	1.56193
z	7.24201	-7.75323	-0.51122
μ [Debye]			4.21161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49179648	Eh
Final Single Point Energy	-1513.52311229
Nuclear Repulsion	2478.91924946	Eh
Dispersion correction	-0.031315814	Eh

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