oxpoconazole_CONF15_gas

Title:	oxpoconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212403
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_CONF15_gas
Cl	-4.397364	-1.345166	-0.830521
O	3.372899	1.669984	0.228559
O	0.556644	-0.685504	2.104522
N	1.885696	-0.006706	0.385926
N	0.302456	-1.717243	0.104927
N	-0.667422	-3.616340	-0.453755
C	2.399803	1.184408	1.114750
C	2.823010	-0.396878	-0.697345
C	3.981452	0.555987	-0.357794
C	1.317871	2.244533	1.287693
C	3.039525	0.840926	2.462015
C	3.288133	-1.845312	-0.606562
C	2.314827	-0.089255	-2.103950
C	0.771420	2.847920	-0.005307
C	0.925462	-0.769281	0.957808
C	-0.690828	3.305934	0.121562
C	-1.660478	2.173050	-0.079659
C	-0.402203	-1.470727	-1.050968
C	0.073492	-3.023503	0.428978
C	-2.175025	1.916508	-1.348941
C	-2.034052	1.319727	0.954596
C	-0.985701	-2.655818	-1.373765
C	-3.027322	0.850053	-1.585982
C	-2.869550	0.235300	0.732842
C	-3.364644	0.007337	-0.539193
H	4.698262	0.073486	0.320989
H	4.526057	0.877334	-1.246136
H	1.728565	3.042355	1.912897
H	0.520619	1.797309	1.881009
H	3.719063	-0.008986	2.392718
H	2.292585	0.602789	3.212831
H	3.612568	1.703055	2.803977
H	2.530893	-2.551804	-0.941294
H	3.584756	-2.108104	0.409878
H	4.159103	-1.983147	-1.249934
H	1.977479	0.943077	-2.191890
H	3.125966	-0.234714	-2.819288
H	1.505318	-0.750195	-2.402426
H	1.395027	3.692448	-0.302118
H	0.829871	2.128447	-0.824473
H	-0.890667	4.077936	-0.624676
H	-0.850799	3.779521	1.094222
H	-0.478765	-0.486103	-1.477719
H	0.497292	-3.474739	1.312566
H	-1.911092	2.569307	-2.172833
H	-1.670533	1.492361	1.959174
H	-1.637329	-2.863531	-2.206900
H	-3.423497	0.673435	-2.576462
H	-3.128262	-0.428041	1.545929

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	1.726455
O2	C7	1.402866
O2	C9	1.398262
O3	C15	1.207476
N4	C7	1.488033
N4	C8	1.484678
N4	C15	1.353004
N5	C15	1.419216
N5	C18	1.376012
N5	C19	1.365192
N6	C22	1.367597
N6	C19	1.296004
C7	C11	1.530473
C7	C10	1.524582
C8	C9	1.537932
C8	C13	1.526899
C8	C12	1.523989
C9	H26	1.098804
C9	H27	1.090417
C10	C14	1.527918
C10	H28	1.093650
C10	H29	1.089791
C11	H30	1.090378
C11	H32	1.090221
C11	H31	1.085520
C12	H35	1.091565
C12	H34	1.090961
C12	H33	1.088388
C13	H37	1.091244
C13	H36	1.089608
C13	H38	1.086846
C14	C16	1.537544
C14	H40	1.091829
C14	H39	1.090967
C16	C17	1.504705
C16	H42	1.093592
C16	H41	1.092151
C17	C20	1.393431
C17	C21	1.391906
C18	C22	1.359819
C18	H43	1.075854
C19	H44	1.078864
C20	C23	1.385614
C20	H45	1.083792
C21	C24	1.386800
C21	H46	1.082186
C22	H47	1.077904
C23	C25	1.385541
C23	H48	1.081295
C24	C25	1.383892
C24	H49	1.080770

Total SCF energy

	Value	Units
Total Energy	-1513.48928497	Eh
Nuclear Repulsion	2585.58289191	Eh
Electronic Energy	-4099.07217688	Eh
One Electron Energy	-7208.40968650	Eh
Two Electron Energy	3109.33750962	Eh
Potential Energy	-3021.69586682	Eh
Kinetic Energy	1508.20658184	Eh
Virial Ratio	2.00350264
Dispersion correction	-0.035044359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.03324	-29.33383	1.69942
y	14.00118	-12.61134	1.38983
z	-0.07862	-0.43145	-0.51007
μ [Debye]			5.72882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.48928497	Eh
Final Single Point Energy	-1513.52432933
Nuclear Repulsion	2585.58289191	Eh
Dispersion correction	-0.035044359	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License