oxpoconazole_CONF22_gas

Title:	oxpoconazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212341
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_CONF22_gas
Cl	-4.318225	1.481465	-2.824142
O	1.683318	1.354631	-0.556419
O	1.679283	-1.372896	2.540946
N	1.631101	-0.687502	0.371964
N	1.759623	-2.964200	0.924663
N	2.659567	-4.837149	0.183678
C	1.758580	0.758074	0.711372
C	1.087100	-0.845201	-1.002688
C	0.742209	0.624892	-1.291225
C	0.594501	1.233336	1.598668
C	3.116005	1.090745	1.299335
C	2.128372	-1.320700	-2.013331
C	-0.172726	-1.698910	-1.070807
C	0.456906	2.754676	1.672055
C	1.676083	-1.607970	1.357385
C	-0.996027	3.193992	1.897783
C	-1.880106	2.803771	0.745609
C	0.965213	-3.987703	1.381207
C	2.779860	-3.546861	0.230243
C	-1.765099	3.449568	-0.483222
C	-2.782769	1.750095	0.843510
C	1.522888	-5.124922	0.885663
C	-2.511881	3.055246	-1.580618
C	-3.536866	1.336453	-0.245324
C	-3.392473	1.991349	-1.456334
H	0.848924	0.874397	-2.347099
H	-0.288073	0.859199	-0.991627
H	0.709345	0.819790	2.598586
H	-0.329346	0.801969	1.204441
H	3.914032	0.725438	0.653318
H	3.235299	0.657014	2.289103
H	3.224120	2.171842	1.389792
H	2.382115	-2.370169	-1.887428
H	3.040717	-0.727273	-1.948757
H	1.729593	-1.212949	-3.023125
H	-0.893021	-1.404764	-0.305817
H	-0.651362	-1.552175	-2.040677
H	0.028825	-2.763654	-0.970018
H	1.075742	3.152343	2.479929
H	0.818589	3.218341	0.752222
H	-1.024091	4.277806	2.035547
H	-1.378193	2.756746	2.823770
H	0.095239	-3.810329	1.989167
H	3.596731	-2.971950	-0.176162
H	-1.073693	4.276936	-0.591525
H	-2.899574	1.233083	1.788559
H	1.170686	-6.137370	0.999992
H	-2.410863	3.569742	-2.526323
H	-4.231162	0.512968	-0.149925

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	1.728553
O2	C7	1.403153
O2	C9	1.399337
O3	C15	1.206684
N4	C7	1.490349
N4	C8	1.486766
N4	C15	1.349199
N5	C15	1.426039
N5	C18	1.373710
N5	C19	1.364770
N6	C22	1.366615
N6	C19	1.296720
C7	C10	1.538911
C7	C11	1.516236
C8	C9	1.537328
C8	C12	1.527006
C8	C13	1.523358
C9	H27	1.098244
C9	H26	1.090188
C10	C14	1.529311
C10	H29	1.093154
C10	H28	1.088139
C11	H32	1.090249
C11	H30	1.089786
C11	H31	1.087196
C12	H35	1.091017
C12	H34	1.090275
C12	H33	1.087024
C13	H37	1.091454
C13	H36	1.091126
C13	H38	1.088329
C14	C16	1.534590
C14	H39	1.092592
C14	H40	1.091738
C16	C17	1.503786
C16	H42	1.093017
C16	H41	1.092895
C17	C20	1.392949
C17	C21	1.390906
C18	C22	1.360085
C18	H43	1.076072
C19	H44	1.078409
C20	C23	1.384721
C20	H45	1.083656
C21	C24	1.387560
C21	H46	1.083542
C22	H47	1.078039
C23	C25	1.386638
C23	H48	1.081327
C24	C25	1.384299
C24	H49	1.081330

Total SCF energy

	Value	Units
Total Energy	-1513.49220248	Eh
Nuclear Repulsion	2470.16078240	Eh
Electronic Energy	-3983.65298488	Eh
One Electron Energy	-6976.96977024	Eh
Two Electron Energy	2993.31678536	Eh
Potential Energy	-3021.69064332	Eh
Kinetic Energy	1508.19844085	Eh
Virial Ratio	2.00350999
Dispersion correction	-0.031060101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27798	-16.82243	-0.54445
y	3.82741	-2.49299	1.33442
z	7.72776	-7.96400	-0.23624
μ [Debye]			3.71217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49220248	Eh
Final Single Point Energy	-1513.52326258
Nuclear Repulsion	2470.1607824	Eh
Dispersion correction	-0.031060101	Eh

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