oxpoconazole_CONF30_gas

Title:	oxpoconazole_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435859
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF30_gas
Cl	-5.179268	-0.929701	1.318295
O	3.008071	1.591796	0.621338
O	2.620435	-1.987580	-1.897301
N	2.607070	-0.462123	-0.217004
N	0.657628	-1.653579	-0.828572
N	-1.428019	-2.040566	-1.432693
C	1.960099	0.660616	0.534215
C	4.069494	-0.237393	-0.298771
C	4.200963	0.869429	0.746007
C	0.819211	1.317443	-0.235441
C	1.531120	0.246123	1.948468
C	4.870189	-1.468419	0.099452
C	4.506456	0.299960	-1.663316
C	0.355034	2.642917	0.362205
C	2.041357	-1.383465	-1.027448
C	-0.985901	3.097001	-0.229324
C	-2.100142	2.149613	0.119348
C	-0.012381	-2.051313	0.305266
C	-0.249193	-1.693202	-1.846779
C	-2.568480	1.211701	-0.792646
C	-2.632807	2.132119	1.406374
C	-1.293183	-2.278330	-0.093698
C	-3.521004	0.268317	-0.439559
C	-3.588505	1.202243	1.778297
C	-4.020361	0.267397	0.849665
H	4.328355	0.455713	1.756598
H	5.040789	1.534890	0.544730
H	-0.026775	0.632288	-0.259233
H	1.133937	1.478116	-1.271243
H	1.554577	1.115210	2.604580
H	2.194432	-0.508259	2.371647
H	0.516660	-0.145049	1.964504
H	4.527649	-1.867109	1.055531
H	5.922685	-1.200456	0.207605
H	4.805689	-2.256532	-0.646571
H	4.361542	-0.429450	-2.454413
H	3.960026	1.207949	-1.920981
H	5.568260	0.550693	-1.629416
H	0.237131	2.555923	1.445478
H	1.108153	3.414583	0.195872
H	-0.898905	3.188745	-1.315249
H	-1.215614	4.097377	0.145501
H	0.479575	-2.187449	1.250819
H	0.023032	-1.443665	-2.860348
H	-2.169379	1.194042	-1.799324
H	-2.292034	2.855485	2.138223
H	-2.125678	-2.601226	0.510900
H	-3.837703	-0.476398	-1.155341
H	-3.990808	1.198947	2.781930

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	1.730816
O2	C7	1.404611
O2	C9	1.400124
O3	C15	1.207034
N4	C8	1.481848
N4	C15	1.351193
N4	C7	1.497813
N5	C15	1.423804
N5	C19	1.364053
N5	C18	1.375752
N6	C22	1.366609
N6	C19	1.296827
C7	C10	1.524932
C7	C11	1.534907
C8	C13	1.530251
C8	C12	1.521552
C8	C9	1.527711
C9	H27	1.090256
C9	H26	1.099402
C10	H29	1.094420
C10	C14	1.526277
C10	H28	1.088897
C11	H32	1.087383
C11	H31	1.090025
C11	H30	1.089195
C12	H33	1.091043
C12	H34	1.091444
C12	H35	1.087121
C13	H37	1.090606
C13	H38	1.091533
C13	H36	1.085759
C14	H39	1.093137
C14	C16	1.534342
C14	H40	1.091019
C16	H42	1.092709
C16	H41	1.093260
C16	C17	1.503546
C17	C20	1.389515
C17	C21	1.393009
C18	C22	1.360574
C18	H43	1.074534
C19	H44	1.078748
C20	H45	1.083048
C20	C23	1.386343
C21	H46	1.083968
C21	C24	1.384325
C22	H47	1.078355
C23	H48	1.080390
C23	C25	1.382554
C24	H49	1.081267
C24	C25	1.386648

Total SCF energy

	Value	Units
Total Energy	-1513.49168650	Eh
Nuclear Repulsion	2503.70039393	Eh
Electronic Energy	-4017.19208043	Eh
One Electron Energy	-7044.57320869	Eh
Two Electron Energy	3027.38112826	Eh
Potential Energy	-3021.69707423	Eh
Kinetic Energy	1508.20538773	Eh
Virial Ratio	2.00350503
Dispersion correction	-0.032202462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.31505	-32.66225	1.65280
y	12.69789	-11.47028	1.22762
z	0.83680	0.22412	1.06092
μ [Debye]			5.88706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4916865	Eh
Final Single Point Energy	-1513.52388896
Nuclear Repulsion	2503.70039393	Eh
Dispersion correction	-0.032202462	Eh

Report data

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