oxpoconazole_CONF3_gas

Title:	oxpoconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212302
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_CONF3_gas
Cl	-5.337170	-0.822867	-0.288501
O	3.272879	1.421935	1.031546
O	1.667670	-1.311296	-2.010718
N	2.479859	-0.342640	-0.120621
N	0.488176	-1.584996	-0.090318
N	-0.631540	-2.923930	1.259762
C	2.232748	0.478677	1.102267
C	3.784689	0.007658	-0.722969
C	4.378878	0.791231	0.447125
C	0.909902	1.242473	1.091476
C	2.368676	-0.316382	2.402927
C	4.610965	-1.231111	-1.038917
C	3.667316	0.917807	-1.946678
C	0.669436	2.143538	-0.111489
C	1.584153	-1.063013	-0.833468
C	-0.642948	2.931186	-0.003231
C	-1.860237	2.052161	-0.064624
C	-0.830398	-1.514278	-0.472797
C	0.543010	-2.474768	0.945999
C	-2.448594	1.546238	1.089857
C	-2.400634	1.675661	-1.291099
C	-1.500858	-2.319941	0.392611
C	-3.519764	0.669598	1.031476
C	-3.478149	0.807565	-1.370803
C	-4.024459	0.299239	-0.203281
H	4.891320	0.124513	1.154991
H	5.089876	1.552137	0.124438
H	0.906282	1.855004	1.999461
H	0.088053	0.535789	1.211782
H	2.545260	0.380717	3.222129
H	3.202010	-1.018679	2.370235
H	1.465976	-0.874489	2.638401
H	4.199784	-1.788593	-1.877733
H	4.667836	-1.895576	-0.175748
H	5.628586	-0.939295	-1.304113
H	3.118922	1.830121	-1.713153
H	4.667125	1.207919	-2.274645
H	3.174123	0.420684	-2.776848
H	1.493404	2.853186	-0.205209
H	0.653101	1.562096	-1.037885
H	-0.679551	3.661317	-0.814881
H	-0.644428	3.507215	0.926323
H	-1.160393	-0.888977	-1.283320
H	1.477248	-2.777533	1.391532
H	-2.059199	1.833005	2.059387
H	-1.971863	2.065091	-2.207282
H	-2.563488	-2.498091	0.435872
H	-3.952874	0.272212	1.938850
H	-3.885951	0.524282	-2.331515

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	1.729044
O2	C7	1.405919
O2	C9	1.400917
O3	C15	1.206042
N4	C7	1.493680
N4	C8	1.479227
N4	C15	1.352545
N5	C15	1.423342
N5	C18	1.374747
N5	C19	1.366987
N6	C22	1.368381
N6	C19	1.296056
C7	C11	1.530461
C7	C10	1.527554
C8	C13	1.529579
C8	C9	1.528453
C8	C12	1.522204
C9	H26	1.099174
C9	H27	1.090240
C10	C14	1.522126
C10	H28	1.095283
C10	H29	1.090556
C11	H31	1.090291
C11	H30	1.090055
C11	H32	1.087106
C12	H35	1.091347
C12	H34	1.090784
C12	H33	1.087873
C13	H37	1.091488
C13	H36	1.089765
C13	H38	1.086072
C14	C16	1.534425
C14	H40	1.093870
C14	H39	1.091470
C16	C17	1.502746
C16	H42	1.093564
C16	H41	1.092340
C17	C21	1.392129
C17	C20	1.391024
C18	C22	1.359243
C18	H43	1.075568
C19	H44	1.078409
C20	C23	1.385392
C20	H45	1.083445
C21	C24	1.385995
C21	H46	1.083924
C22	H47	1.078328
C23	C25	1.384380
C23	H48	1.081123
C24	C25	1.385625
C24	H49	1.081443

Total SCF energy

	Value	Units
Total Energy	-1513.49312519	Eh
Nuclear Repulsion	2528.09020557	Eh
Electronic Energy	-4041.58333077	Eh
One Electron Energy	-7093.10036451	Eh
Two Electron Energy	3051.51703374	Eh
Potential Energy	-3021.69068581	Eh
Kinetic Energy	1508.19756062	Eh
Virial Ratio	2.00351119
Dispersion correction	-0.033502836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.62366	-34.07539	1.54826
y	12.10485	-10.58837	1.51647
z	2.01565	-1.72992	0.28574
μ [Debye]			5.55629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49312519	Eh
Final Single Point Energy	-1513.52662803
Nuclear Repulsion	2528.09020557	Eh
Dispersion correction	-0.033502836	Eh

Report data

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