oxpoconazole_CONF12_gas

Title:	oxpoconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435895
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_CONF12_gas
Cl	-4.671505	-1.121547	0.113242
O	3.341605	1.640879	0.370328
O	0.335157	-0.777600	1.814404
N	1.870022	-0.056264	0.296793
N	0.391811	-1.815758	-0.197504
N	-0.362510	-3.768488	-0.889230
C	2.260766	1.131184	1.106357
C	2.951808	-0.408735	-0.657784
C	4.041002	0.540417	-0.133251
C	1.152582	2.177174	1.143624
C	2.715512	0.774070	2.524185
C	3.415585	-1.856355	-0.551098
C	2.641493	-0.054868	-2.111018
C	0.752252	2.751451	-0.210692
C	0.860050	-0.846241	0.730943
C	-0.659409	3.354287	-0.199617
C	-1.717663	2.289888	-0.114396
C	-0.125610	-1.611427	-1.454699
C	0.189660	-3.132482	0.096400
C	-2.097844	1.589025	-1.256570
C	-2.294464	1.920691	1.095708
C	-0.579319	-2.828976	-1.857748
C	-3.006084	0.545538	-1.197900
C	-3.201155	0.874843	1.176210
C	-3.549243	0.188148	0.026181
H	4.647922	0.049042	0.639577
H	4.712331	0.876843	-0.923726
H	1.480732	2.988069	1.800607
H	0.294233	1.722708	1.639704
H	3.240031	1.632278	2.945372
H	3.397558	-0.076749	2.538650
H	1.876518	0.531867	3.168894
H	4.377933	-1.961830	-1.055276
H	2.730439	-2.555182	-1.027212
H	3.554257	-2.158644	0.487890
H	2.304591	0.976721	-2.210744
H	3.547277	-0.167168	-2.709277
H	1.893880	-0.713736	-2.544286
H	1.472215	3.511133	-0.519229
H	0.780331	1.972383	-0.976478
H	-0.803149	3.939478	-1.111080
H	-0.758800	4.056688	0.632492
H	-0.186442	-0.633420	-1.896689
H	0.488371	-3.557380	1.041924
H	-1.676882	1.865119	-2.217207
H	-2.030308	2.453748	2.001081
H	-1.065210	-3.077182	-2.787740
H	-3.288101	0.009497	-2.093555
H	-3.627687	0.592958	2.128621

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	1.726949
O2	C7	1.403474
O2	C9	1.397771
O3	C15	1.205866
N4	C15	1.353733
N4	C8	1.485165
N4	C7	1.489331
N5	C19	1.364187
N5	C18	1.374778
N5	C15	1.421698
N6	C22	1.366644
N6	C19	1.296481
C7	C11	1.531196
C7	C10	1.524321
C8	C12	1.523836
C8	C13	1.527549
C8	C9	1.537000
C9	H27	1.090282
C9	H26	1.098665
C10	C14	1.524543
C10	H28	1.094011
C10	H29	1.090595
C11	H32	1.085460
C11	H30	1.090431
C11	H31	1.090545
C12	H35	1.090919
C12	H33	1.091528
C12	H34	1.088333
C13	H38	1.086625
C13	H37	1.091316
C13	H36	1.089782
C14	H39	1.091173
C14	H40	1.092778
C14	C16	1.535031
C16	H42	1.093458
C16	H41	1.092646
C16	C17	1.503366
C17	C20	1.392949
C17	C21	1.390452
C18	H43	1.074967
C18	C22	1.360414
C19	H44	1.078787
C20	C23	1.384633
C20	H45	1.084555
C21	H46	1.083341
C21	C24	1.386495
C22	H47	1.078231
C23	H48	1.081236
C23	C25	1.386046
C24	H49	1.080960
C24	C25	1.383937

Total SCF energy

	Value	Units
Total Energy	-1513.49016056	Eh
Nuclear Repulsion	2554.47656374	Eh
Electronic Energy	-4067.96672431	Eh
One Electron Energy	-7146.20281465	Eh
Two Electron Energy	3078.23609034	Eh
Potential Energy	-3021.69194168	Eh
Kinetic Energy	1508.20178112	Eh
Virial Ratio	2.00350641
Dispersion correction	-0.033160443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.44925	-30.65556	1.79369
y	13.22393	-11.83426	1.38967
z	-3.13983	2.67969	-0.46013
μ [Debye]			5.88481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49016056	Eh
Final Single Point Energy	-1513.52332101
Nuclear Repulsion	2554.47656374	Eh
Dispersion correction	-0.033160443	Eh

Report data

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