oxpoconazole_CONF137_gas

Title:	oxpoconazole_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212410
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_CONF137_gas
Cl	-6.010574	1.458276	-1.993577
O	2.887799	1.644384	-0.285511
O	2.044388	-1.297081	2.471454
N	2.344290	-0.430689	0.393941
N	1.590730	-2.637518	0.699277
N	1.460627	-4.824813	0.457161
C	2.602826	0.946078	0.898929
C	2.791701	-0.561394	-1.014610
C	3.564992	0.760209	-1.129930
C	1.368532	1.576833	1.538531
C	3.802664	1.013443	1.844597
C	3.726115	-1.739520	-1.258638
C	1.646183	-0.562267	-2.025085
C	0.105053	1.518866	0.693812
C	2.016853	-1.402434	1.269404
C	-1.088322	2.171424	1.393710
C	-2.343989	2.023227	0.583545
C	0.474648	-2.880248	-0.066673
C	2.122772	-3.854146	1.006747
C	-2.720845	2.986973	-0.345335
C	-3.130971	0.881126	0.697733
C	0.422045	-4.233574	-0.203641
C	-3.844597	2.823181	-1.140151
C	-4.257563	0.698616	-0.087634
C	-4.607163	1.674575	-1.007012
H	4.613740	0.626219	-0.829993
H	3.554183	1.159244	-2.144465
H	1.620976	2.619788	1.754206
H	1.192248	1.102341	2.505264
H	4.044915	2.060239	2.029584
H	4.685172	0.536247	1.416825
H	3.593946	0.534462	2.796016
H	4.491792	-1.811561	-0.484931
H	4.236030	-1.596992	-2.213250
H	3.202436	-2.691405	-1.319393
H	1.089285	-1.495018	-2.011954
H	0.955507	0.261827	-1.851030
H	2.052105	-0.451504	-3.031839
H	0.268340	2.008725	-0.268722
H	-0.152315	0.479683	0.471102
H	-0.877854	3.229496	1.571671
H	-1.226865	1.715721	2.378232
H	-0.189635	-2.096514	-0.386408
H	3.003249	-3.951818	1.622892
H	-2.128179	3.887856	-0.451849
H	-2.863094	0.117413	1.418740
H	-0.316365	-4.813953	-0.733289
H	-4.126416	3.583334	-1.855621
H	-4.861106	-0.192483	0.016797

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	1.729063
O2	C7	1.404186
O2	C9	1.397641
O3	C15	1.206972
N4	C7	1.489074
N4	C8	1.483670
N4	C15	1.348310
N5	C15	1.425503
N5	C18	1.375222
N5	C19	1.363008
N6	C22	1.365604
N6	C19	1.297180
C7	C11	1.529195
C7	C10	1.526573
C8	C9	1.535549
C8	C13	1.527505
C8	C12	1.523371
C9	H26	1.098994
C9	H27	1.090242
C10	C14	1.520950
C10	H28	1.094531
C10	H29	1.091234
C11	H31	1.090654
C11	H30	1.090270
C11	H32	1.085442
C12	H34	1.091610
C12	H33	1.090905
C12	H35	1.088125
C13	H38	1.091144
C13	H37	1.089247
C13	H36	1.086431
C14	C16	1.529651
C14	H40	1.093499
C14	H39	1.092289
C16	C17	1.501675
C16	H42	1.093683
C16	H41	1.093382
C17	C21	1.391680
C17	C20	1.390556
C18	C22	1.361256
C18	H43	1.075984
C19	H44	1.079080
C20	C23	1.386138
C20	H45	1.083600
C21	C24	1.385396
C21	H46	1.083913
C22	H47	1.078247
C23	C25	1.385110
C23	H48	1.081273
C24	C25	1.385631
C24	H49	1.081308

Total SCF energy

	Value	Units
Total Energy	-1513.49393426	Eh
Nuclear Repulsion	2398.44194038	Eh
Electronic Energy	-3911.93587464	Eh
One Electron Energy	-6833.43986703	Eh
Two Electron Energy	2921.50399239	Eh
Potential Energy	-3021.69456599	Eh
Kinetic Energy	1508.20063173	Eh
Virial Ratio	2.00350968
Dispersion correction	-0.028716766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.47415	-31.32812	1.14603
y	2.66292	-1.37987	1.28305
z	2.72644	-3.44547	-0.71903
μ [Debye]			4.73936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49393426	Eh
Final Single Point Energy	-1513.52265102
Nuclear Repulsion	2398.44194038	Eh
Dispersion correction	-0.028716766	Eh

Report data

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