oxpoconazole_CONF248_gas

Title:	oxpoconazole_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212332
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF248_gas
Cl	-5.609815	2.947083	2.020464
O	2.029386	1.249104	0.976676
O	3.872019	-2.394706	-0.710019
N	2.553535	-0.599024	-0.229288
N	1.646217	-2.754453	-0.462498
N	-0.190994	-3.721007	-1.212098
C	1.546609	-0.052067	0.733795
C	3.641520	0.380080	-0.438906
C	2.881396	1.645899	-0.062874
C	0.111060	0.031368	0.207758
C	1.566142	-0.802797	2.060241
C	4.826924	0.186167	0.509407
C	4.096423	0.423422	-1.890080
C	-0.087470	0.728065	-1.131208
C	2.795994	-1.911661	-0.465373
C	-1.508504	0.544872	-1.674203
C	-2.556615	1.132988	-0.771144
C	1.561318	-3.975592	0.164240
C	0.571261	-2.676858	-1.301118
C	-3.356939	0.329056	0.032583
C	-2.727065	2.512585	-0.692926
C	0.409066	-4.535274	-0.290754
C	-4.296845	0.876496	0.893166
C	-3.660316	3.078027	0.159190
C	-4.441656	2.251916	0.952135
H	3.541342	2.431915	0.307194
H	2.327239	2.042545	-0.923299
H	-0.456681	0.566265	0.973607
H	-0.325106	-0.968643	0.176934
H	1.130834	-1.796493	1.966884
H	0.978388	-0.254850	2.796383
H	2.581675	-0.899410	2.443016
H	5.330547	-0.761804	0.344112
H	4.516721	0.239352	1.553176
H	5.553767	0.983286	0.344666
H	4.667623	-0.459205	-2.167052
H	3.244055	0.512164	-2.565032
H	4.737014	1.292868	-2.046087
H	0.118084	1.796494	-1.029318
H	0.623249	0.350483	-1.872954
H	-1.707372	-0.520391	-1.822081
H	-1.573297	1.008791	-2.661687
H	2.307921	-4.314037	0.861256
H	0.428334	-1.844767	-1.972024
H	-3.249683	-0.748171	-0.012465
H	-2.122217	3.163747	-1.313435
H	-0.021543	-5.482690	-0.009592
H	-4.912369	0.237117	1.510689
H	-3.783068	4.151282	0.205167

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	1.728924
O2	C7	1.408940
O2	C9	1.401439
O3	C15	1.204580
N4	C7	1.496860
N4	C8	1.478613
N4	C15	1.355558
N5	C15	1.425585
N5	C18	1.375205
N5	C19	1.365590
N6	C22	1.368202
N6	C19	1.295841
C7	C10	1.531169
C7	C11	1.524282
C8	C12	1.530386
C8	C9	1.523642
C8	C13	1.521421
C9	H27	1.097611
C9	H26	1.091009
C10	C14	1.522377
C10	H28	1.093147
C10	H29	1.091427
C11	H31	1.089773
C11	H32	1.089568
C11	H30	1.088871
C12	H35	1.091256
C12	H34	1.090187
C12	H33	1.086097
C13	H38	1.091161
C13	H37	1.090856
C13	H36	1.087204
C14	C16	1.532234
C14	H40	1.094476
C14	H39	1.092783
C16	C17	1.503307
C16	H41	1.093710
C16	H42	1.092952
C17	C21	1.392286
C17	C20	1.390253
C18	C22	1.359393
C18	H43	1.076008
C19	H44	1.078387
C20	C23	1.386981
C20	H45	1.083490
C21	C24	1.384480
C21	H46	1.083921
C22	H47	1.077995
C23	C25	1.384279
C23	H48	1.081208
C24	C25	1.386259
C24	H49	1.081230

Total SCF energy

	Value	Units
Total Energy	-1513.49174556	Eh
Nuclear Repulsion	2419.47732939	Eh
Electronic Energy	-3932.96907495	Eh
One Electron Energy	-6875.54254857	Eh
Two Electron Energy	2942.57347361	Eh
Potential Energy	-3021.68616196	Eh
Kinetic Energy	1508.19441640	Eh
Virial Ratio	2.00351236
Dispersion correction	-0.029845538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54655	-29.64367	0.90289
y	-2.73216	3.66607	0.93391
z	-7.80594	7.86177	0.05583
μ [Debye]			3.30485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49174556	Eh
Nuclear Repulsion	2419.47732939	Eh
Dispersion correction	-0.029845538	Eh

Report data

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