oxpoconazole_CONF196_gas

Title:	oxpoconazole_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212359
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_CONF196_gas
Cl	-5.401539	1.378237	-1.818535
O	1.538506	1.487599	-0.254959
O	2.294428	-1.653490	2.306556
N	1.805253	-0.681565	0.310869
N	2.001669	-3.014394	0.519089
N	2.651707	-5.069046	0.055012
C	1.623042	0.680483	0.895857
C	1.975642	-0.593478	-1.159749
C	2.326107	0.893182	-1.245822
C	0.299139	0.740298	1.655957
C	2.814249	1.135848	1.740761
C	3.117681	-1.429996	-1.721347
C	0.678473	-0.853031	-1.925727
C	-0.086445	2.088400	2.261983
C	2.051275	-1.728193	1.127290
C	-0.555848	3.169861	1.280810
C	-1.762357	2.749387	0.487734
C	0.948905	-3.620793	-0.124040
C	2.987402	-3.950329	0.619348
C	-1.664778	2.369781	-0.847032
C	-3.017756	2.698205	1.088174
C	1.377705	-4.882890	-0.400333
C	-2.775969	1.949291	-1.562715
C	-4.139195	2.280078	0.390959
C	-4.009799	1.903593	-0.936493
H	3.399648	1.052004	-1.071906
H	2.071097	1.328084	-2.212833
H	0.362557	0.015838	2.469357
H	-0.496022	0.392932	0.990784
H	2.810701	0.690596	2.730443
H	2.774575	2.219754	1.847839
H	3.764475	0.885911	1.267798
H	4.021953	-1.335339	-1.118845
H	3.353115	-1.068602	-2.724206
H	2.870252	-2.485045	-1.816550
H	-0.151561	-0.271004	-1.524648
H	0.808584	-0.575065	-2.973025
H	0.403760	-1.904273	-1.912282
H	-0.897054	1.898595	2.970952
H	0.735592	2.483898	2.863690
H	0.252377	3.454862	0.608557
H	-0.801943	4.064134	1.859924
H	-0.000753	-3.135690	-0.261273
H	3.928116	-3.737346	1.102760
H	-0.701537	2.400243	-1.338495
H	-3.128340	2.996847	2.124341
H	0.830024	-5.672572	-0.889234
H	-2.682267	1.661413	-2.600984
H	-5.106550	2.250871	0.873217

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	1.729433
O2	C7	1.408176
O2	C9	1.398376
O3	C15	1.206388
N4	C7	1.493515
N4	C8	1.483074
N4	C15	1.350000
N5	C15	1.423616
N5	C18	1.374644
N5	C19	1.362973
N6	C22	1.365677
N6	C19	1.297187
C7	C11	1.529769
C7	C10	1.527759
C8	C9	1.529834
C8	C13	1.528639
C8	C12	1.522960
C9	H26	1.099073
C9	H27	1.090541
C10	C14	1.527521
C10	H29	1.093343
C10	H28	1.091093
C11	H32	1.090455
C11	H31	1.089905
C11	H30	1.085234
C12	H34	1.091678
C12	H33	1.090723
C12	H35	1.087848
C13	H37	1.091342
C13	H36	1.090218
C13	H38	1.086627
C14	C16	1.533818
C14	H39	1.093504
C14	H40	1.092801
C16	C17	1.503806
C16	H42	1.093462
C16	H41	1.089209
C17	C21	1.392542
C17	C20	1.391123
C18	C22	1.361285
C18	H43	1.075178
C19	H44	1.078884
C20	C23	1.386997
C20	H45	1.081803
C21	C24	1.385123
C21	H46	1.084001
C22	H47	1.078228
C23	C25	1.384406
C23	H48	1.081507
C24	C25	1.385862
C24	H49	1.081296

Total SCF energy

	Value	Units
Total Energy	-1513.49104190	Eh
Nuclear Repulsion	2439.12484519	Eh
Electronic Energy	-3952.61588709	Eh
One Electron Energy	-6914.88892898	Eh
Two Electron Energy	2962.27304189	Eh
Potential Energy	-3021.68759164	Eh
Kinetic Energy	1508.19654974	Eh
Virial Ratio	2.00351048
Dispersion correction	-0.030453113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32336	-23.90632	0.41704
y	5.33566	-3.87492	1.46074
z	3.57247	-4.15558	-0.58311
μ [Debye]			4.13595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4910419	Eh
Final Single Point Energy	-1513.52149502
Nuclear Repulsion	2439.12484519	Eh
Dispersion correction	-0.030453113	Eh

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