oxpoconazole_CONF388_gas

Title:	oxpoconazole_CONF388_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212276
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_CONF388_gas
Cl	-6.023112	2.124412	-1.927255
O	3.018098	1.544267	0.164039
O	1.163993	-1.590894	2.097672
N	2.294104	-0.589012	0.402996
N	1.693128	-2.862381	0.295835
N	0.849615	-4.696017	-0.590883
C	2.510638	0.678921	1.152162
C	2.676709	-0.428256	-1.018155
C	2.605148	1.098018	-1.095360
C	1.241714	1.274136	1.780572
C	3.585636	0.501618	2.215408
C	4.108675	-0.884068	-1.297186
C	1.702875	-1.039145	-2.017132
C	0.007523	1.369283	0.893258
C	1.694700	-1.629489	1.014632
C	-1.233882	1.758890	1.698930
C	-2.453628	1.861696	0.829301
C	2.758997	-3.671633	-0.015872
C	0.569566	-3.549830	-0.051026
C	-3.225978	0.738854	0.548261
C	-2.813832	3.067395	0.236803
C	2.210643	-4.791684	-0.563112
C	-4.322200	0.808970	-0.296313
C	-3.907003	3.158429	-0.610258
C	-4.656068	2.023479	-0.873606
H	3.279923	1.502889	-1.851510
H	1.586353	1.423841	-1.339796
H	1.520628	2.278631	2.113381
H	0.994841	0.711585	2.679595
H	3.258166	-0.189175	2.989815
H	3.803416	1.459166	2.688767
H	4.508029	0.123872	1.775046
H	4.213475	-1.963480	-1.228315
H	4.818147	-0.418979	-0.613068
H	4.392520	-0.601955	-2.312173
H	0.667182	-0.821377	-1.753728
H	1.888867	-0.596910	-2.997665
H	1.818658	-2.114921	-2.128509
H	0.155452	2.106342	0.100130
H	-0.190920	0.415971	0.395825
H	-1.056277	2.710970	2.206606
H	-1.395209	1.016253	2.484786
H	3.773493	-3.411374	0.227581
H	-0.418061	-3.143677	0.103496
H	-2.972569	-0.211833	1.002833
H	-2.233392	3.959080	0.442423
H	2.725095	-5.667027	-0.926034
H	-4.915210	-0.071879	-0.500427
H	-4.176584	4.104682	-1.058714

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	1.728922
O2	C7	1.408093
O2	C9	1.398482
O3	C15	1.206696
N4	C7	1.488553
N4	C8	1.480506
N4	C15	1.347582
N5	C15	1.427128
N5	C18	1.374091
N5	C19	1.362090
N6	C22	1.364669
N6	C19	1.297543
C7	C10	1.536017
C7	C11	1.522350
C8	C9	1.529900
C8	C12	1.528447
C8	C13	1.522988
C9	H27	1.097202
C9	H26	1.091332
C10	C14	1.523025
C10	H28	1.094333
C10	H29	1.088877
C11	H31	1.090135
C11	H32	1.089688
C11	H30	1.088181
C12	H35	1.091034
C12	H34	1.089805
C12	H33	1.086672
C13	H37	1.091609
C13	H36	1.090626
C13	H38	1.087706
C14	C16	1.530355
C14	H40	1.093445
C14	H39	1.092790
C16	C17	1.501534
C16	H41	1.093497
C16	H42	1.093209
C17	C20	1.391504
C17	C21	1.390867
C18	C22	1.361866
C18	H43	1.075270
C19	H44	1.079002
C20	C23	1.385613
C20	H45	1.083816
C21	C24	1.385937
C21	H46	1.083648
C22	H47	1.078239
C23	C25	1.385557
C23	H48	1.081304
C24	C25	1.385122
C24	H49	1.081287

Total SCF energy

	Value	Units
Total Energy	-1513.49226329	Eh
Nuclear Repulsion	2392.80401399	Eh
Electronic Energy	-3906.29627728	Eh
One Electron Energy	-6822.15595547	Eh
Two Electron Energy	2915.85967819	Eh
Potential Energy	-3021.69057758	Eh
Kinetic Energy	1508.19831429	Eh
Virial Ratio	2.00351011
Dispersion correction	-0.028689594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.53898	-31.95591	1.58307
y	0.05638	1.05076	1.10715
z	4.83206	-5.12119	-0.28913
μ [Debye]			4.96497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49226329	Eh
Final Single Point Energy	-1513.52095289
Nuclear Repulsion	2392.80401399	Eh
Dispersion correction	-0.028689594	Eh

Report data

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