oxpoconazole_CONF21_gas

Title:	oxpoconazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435870
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_CONF21_gas
Cl	-5.199704	-0.925027	-0.300581
O	3.149248	1.543920	0.696846
O	2.059231	-1.783140	-1.972139
N	2.548932	-0.442963	-0.198591
N	0.579339	-1.719974	-0.250573
N	-0.759783	-2.750628	1.167652
C	2.074971	0.636109	0.725988
C	3.927603	-0.159158	-0.647851
C	4.323836	0.820596	0.453110
C	0.844702	1.346678	0.169947
C	1.870722	0.153326	2.162163
C	4.803819	-1.403000	-0.625256
C	3.985949	0.537254	-2.008826
C	0.381788	2.552052	0.978466
C	1.782744	-1.315253	-0.896235
C	-0.862978	3.198373	0.358436
C	-1.995061	2.221908	0.187739
C	-0.667014	-1.741567	-0.832212
C	0.458130	-2.366355	0.946370
C	-2.415433	1.817174	-1.073931
C	-2.611511	1.646962	1.296315
C	-1.476849	-2.352659	0.072656
C	-3.408568	0.862390	-1.235192
C	-3.598912	0.686789	1.156751
C	-3.989440	0.296695	-0.114378
H	4.674724	0.289750	1.349841
H	5.106084	1.512595	0.139584
H	0.019531	0.637023	0.117619
H	1.062869	1.656515	-0.857418
H	0.903641	-0.323294	2.305206
H	1.921080	1.006746	2.837404
H	2.646025	-0.552057	2.461667
H	4.542622	-2.098878	-1.419294
H	4.723489	-1.922524	0.330431
H	5.848100	-1.118620	-0.765376
H	3.402900	1.458745	-2.009044
H	5.020228	0.800565	-2.237464
H	3.620602	-0.104108	-2.805714
H	0.147429	2.248121	2.002066
H	1.175643	3.297940	1.048797
H	-0.603442	3.628270	-0.612429
H	-1.179845	4.034313	0.987527
H	-0.856359	-1.308421	-1.798557
H	1.307325	-2.550393	1.585226
H	-1.955350	2.249682	-1.954420
H	-2.310402	1.944242	2.294098
H	-2.538508	-2.524820	-0.003684
H	-3.722120	0.558027	-2.224428
H	-4.057798	0.240612	2.028044

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	1.729744
O2	C9	1.400808
O2	C7	1.406784
O3	C15	1.205377
N4	C8	1.477536
N4	C15	1.354489
N4	C7	1.497959
N5	C18	1.375560
N5	C19	1.365713
N5	C15	1.424381
N6	C19	1.296126
N6	C22	1.368057
C7	C10	1.525664
C7	C11	1.528854
C8	C12	1.521646
C8	C9	1.526117
C8	C13	1.529917
C9	H26	1.099566
C9	H27	1.090446
C10	H29	1.095023
C10	C14	1.523456
C10	H28	1.089613
C11	H31	1.089409
C11	H30	1.087600
C11	H32	1.090120
C12	H34	1.090732
C12	H35	1.091342
C12	H33	1.087643
C13	H37	1.091486
C13	H36	1.090455
C13	H38	1.086211
C14	C16	1.533496
C14	H39	1.093186
C14	H40	1.091559
C16	H42	1.093140
C16	C17	1.504737
C16	H41	1.093046
C17	C20	1.390084
C17	C21	1.392664
C18	H43	1.075774
C18	C22	1.359431
C19	H44	1.078489
C20	C23	1.387060
C20	H45	1.083513
C21	C24	1.384331
C21	H46	1.083796
C22	H47	1.078233
C23	C25	1.383346
C23	H48	1.081453
C24	H49	1.081111
C24	C25	1.385805

Total SCF energy

	Value	Units
Total Energy	-1513.49174020	Eh
Nuclear Repulsion	2508.23332687	Eh
Electronic Energy	-4021.72506707	Eh
One Electron Energy	-7053.49826948	Eh
Two Electron Energy	3031.77320241	Eh
Potential Energy	-3021.68864188	Eh
Kinetic Energy	1508.19690168	Eh
Virial Ratio	2.00351071
Dispersion correction	-0.032205780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.03617	-32.61873	1.41744
y	13.63603	-12.04055	1.59548
z	3.32437	-3.00850	0.31587
μ [Debye]			5.48373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4917402	Eh
Final Single Point Energy	-1513.52394598
Nuclear Repulsion	2508.23332687	Eh
Dispersion correction	-0.032205780	Eh

Report data

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