oxpoconazole_CONF26_gas

Title:	oxpoconazole_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212328
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_CONF26_gas
Cl	-4.241789	1.781596	-2.857871
O	1.876443	1.418773	-0.207668
O	1.349956	-1.693621	2.448789
N	1.641743	-0.723744	0.411249
N	1.650572	-3.056777	0.659450
N	2.626047	-4.840506	-0.197337
C	1.743165	0.656732	0.962627
C	1.285126	-0.673269	-1.031266
C	1.036018	0.838791	-1.163921
C	0.464942	1.050140	1.724608
C	3.000890	0.852990	1.786767
C	2.436027	-1.071170	-1.952563
C	0.016535	-1.442610	-1.376679
C	0.317987	2.552007	1.960536
C	1.522476	-1.768608	1.256935
C	-1.146821	2.958320	2.171785
C	-1.977479	2.698665	0.945213
C	0.788216	-4.107948	0.857433
C	2.753007	-3.572348	0.041201
C	-2.870908	1.634694	0.881124
C	-1.815786	3.482517	-0.194828
C	1.398945	-5.185558	0.295666
C	-3.572331	1.345268	-0.280478
C	-2.509126	3.212608	-1.362807
C	-3.382641	2.136327	-1.400713
H	1.311110	1.215598	-2.149379
H	-0.020361	1.086623	-0.991981
H	0.437228	0.520708	2.675285
H	-0.396971	0.685515	1.159752
H	3.880807	0.542975	1.223757
H	2.958444	0.288368	2.714965
H	3.116346	1.907417	2.037943
H	2.185614	-0.807923	-2.981237
H	2.627243	-2.141125	-1.941761
H	3.353858	-0.546258	-1.686804
H	-0.318913	-1.150959	-2.373571
H	0.164892	-2.520708	-1.391490
H	-0.791211	-1.209234	-0.681015
H	0.898988	2.857869	2.834171
H	0.716751	3.114716	1.114265
H	-1.189569	4.019280	2.430483
H	-1.564145	2.416873	3.024643
H	-0.156969	-3.986446	1.357032
H	3.625447	-2.972996	-0.165412
H	-3.021207	1.010770	1.754136
H	-1.130089	4.321471	-0.175049
H	1.022943	-6.193178	0.220893
H	-4.260650	0.511860	-0.311994
H	-2.372803	3.833319	-2.237729

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	1.728375
O2	C7	1.402876
O2	C9	1.398969
O3	C15	1.206608
N4	C7	1.489973
N4	C8	1.486800
N4	C15	1.349500
N5	C15	1.425755
N5	C18	1.373978
N5	C19	1.365067
N6	C22	1.366709
N6	C19	1.296628
C7	C10	1.539233
C7	C11	1.516442
C8	C9	1.538173
C8	C12	1.526986
C8	C13	1.523325
C9	H27	1.098599
C9	H26	1.090315
C10	C14	1.527371
C10	H29	1.093118
C10	H28	1.088510
C11	H32	1.090062
C11	H30	1.089653
C11	H31	1.087268
C12	H33	1.090952
C12	H35	1.090218
C12	H34	1.086961
C13	H36	1.091503
C13	H38	1.091268
C13	H37	1.088359
C14	C16	1.534724
C14	H39	1.092864
C14	H40	1.091709
C16	C17	1.503959
C16	H42	1.093019
C16	H41	1.092881
C17	C21	1.392933
C17	C20	1.390812
C18	C22	1.360079
C18	H43	1.075982
C19	H44	1.078454
C20	C23	1.387473
C20	H45	1.083522
C21	C24	1.384827
C21	H46	1.083704
C22	H47	1.078085
C23	C25	1.384443
C23	H48	1.081363
C24	C25	1.386667
C24	H49	1.081367

Total SCF energy

	Value	Units
Total Energy	-1513.49226498	Eh
Nuclear Repulsion	2462.99707414	Eh
Electronic Energy	-3976.48933912	Eh
One Electron Energy	-6962.64059433	Eh
Two Electron Energy	2986.15125521	Eh
Potential Energy	-3021.68984499	Eh
Kinetic Energy	1508.19758001	Eh
Virial Ratio	2.00351060
Dispersion correction	-0.030700505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80175	-17.23232	-0.43057
y	3.23139	-1.84999	1.38139
z	8.89264	-9.04920	-0.15656
μ [Debye]			3.69930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49226498	Eh
Final Single Point Energy	-1513.52296549
Nuclear Repulsion	2462.99707414	Eh
Dispersion correction	-0.030700505	Eh

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