oxpoconazole_CONF101_gas

Title:	oxpoconazole_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212429
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_CONF101_gas
Cl	-5.407591	-0.705070	0.963976
O	2.847969	1.598958	0.597570
O	2.674072	-2.136689	-1.698396
N	2.520266	-0.516545	-0.113834
N	0.635348	-1.767890	-0.795299
N	-1.400703	-2.222346	-1.511137
C	1.807324	0.663431	0.475915
C	3.983400	-0.285176	-0.087328
C	4.019027	0.887763	0.889434
C	0.756381	1.248562	-0.461776
C	1.229648	0.367645	1.865575
C	4.749977	-1.482370	0.454538
C	4.535563	0.169058	-1.440592
C	0.262964	2.634940	-0.055899
C	2.026668	-1.489937	-0.911636
C	-1.023125	3.019608	-0.800088
C	-2.177903	2.138467	-0.411543
C	-0.106911	-2.095967	0.315275
C	-0.198567	-1.889664	-1.867721
C	-2.577299	1.069486	-1.205154
C	-2.824400	2.323598	0.808528
C	-1.355520	-2.366176	-0.152495
C	-3.572181	0.194005	-0.796969
C	-3.825004	1.465679	1.232054
C	-4.186706	0.396862	0.425432
H	4.041551	0.542032	1.932638
H	4.878315	1.539258	0.729696
H	-0.096169	0.571187	-0.491556
H	1.167252	1.295474	-1.475285
H	1.855447	-0.326976	2.426325
H	0.225599	-0.046423	1.807674
H	1.166100	1.293709	2.436159
H	4.755831	-2.313949	-0.246610
H	4.325227	-1.828309	1.398183
H	5.788027	-1.199174	0.639850
H	5.587429	0.438606	-1.328885
H	4.469932	-0.612580	-2.191378
H	4.004625	1.049068	-1.805050
H	0.060969	2.673996	1.017644
H	1.036002	3.379801	-0.251038
H	-0.855833	2.964961	-1.879303
H	-1.260362	4.063205	-0.579725
H	0.321424	-2.161268	1.298524
H	0.140212	-1.705916	-2.875313
H	-2.092628	0.893968	-2.157888
H	-2.539924	3.152684	1.446451
H	-2.223887	-2.659476	0.415845
H	-3.836965	-0.650852	-1.416962
H	-4.316526	1.621507	2.182484

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	1.730562
O2	C7	1.404618
O2	C9	1.400843
O3	C15	1.206819
N4	C7	1.499478
N4	C8	1.481552
N4	C15	1.351895
N5	C15	1.423574
N5	C18	1.375484
N5	C19	1.363940
N6	C22	1.366981
N6	C19	1.297290
C7	C11	1.533739
C7	C10	1.525164
C8	C13	1.530535
C8	C9	1.526800
C8	C12	1.521359
C9	H26	1.099232
C9	H27	1.090109
C10	C14	1.526513
C10	H29	1.094631
C10	H28	1.089296
C11	H30	1.090212
C11	H32	1.089587
C11	H31	1.087621
C12	H35	1.091828
C12	H34	1.091124
C12	H33	1.087735
C13	H36	1.091584
C13	H38	1.090478
C13	H37	1.085792
C14	C16	1.534865
C14	H39	1.093079
C14	H40	1.091093
C16	C17	1.503625
C16	H41	1.093471
C16	H42	1.092674
C17	C21	1.393128
C17	C20	1.389984
C18	C22	1.360458
C18	H43	1.074483
C19	H44	1.078785
C20	C23	1.386677
C20	H45	1.083243
C21	C24	1.384416
C21	H46	1.084092
C22	H47	1.078470
C23	C25	1.383133
C23	H48	1.080872
C24	C25	1.387025
C24	H49	1.081292

Total SCF energy

	Value	Units
Total Energy	-1513.49186625	Eh
Nuclear Repulsion	2499.28338212	Eh
Electronic Energy	-4012.77524837	Eh
One Electron Energy	-7035.70873071	Eh
Two Electron Energy	3022.93348234	Eh
Potential Energy	-3021.68516934	Eh
Kinetic Energy	1508.19330309	Eh
Virial Ratio	2.00351319
Dispersion correction	-0.032036265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.28122	-32.70554	1.57568
y	12.20303	-10.92168	1.28135
z	1.81536	-0.75050	1.06486
μ [Debye]			5.82874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49186625	Eh
Final Single Point Energy	-1513.52390252
Nuclear Repulsion	2499.28338212	Eh
Dispersion correction	-0.032036265	Eh

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