oxpoconazole_CONF272_water

Title:	oxpoconazole_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211896
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_CONF272_water
Cl	-6.087220	0.580123	0.702196
O	2.887980	1.553384	0.367323
O	0.227900	-1.564113	0.940110
N	2.095959	-0.549145	0.135454
N	1.603646	-2.776576	-0.393859
N	1.839771	-4.233673	-2.026492
C	1.738673	0.798434	0.673941
C	3.521991	-0.576628	-0.292846
C	3.992763	0.683481	0.432845
C	0.560248	1.391303	-0.092287
C	1.522842	0.781276	2.186024
C	4.313598	-1.778591	0.200946
C	3.686871	-0.392303	-1.798343
C	0.242499	2.837823	0.268965
C	1.255301	-1.574506	0.290271
C	-0.916521	3.398265	-0.561884
C	-2.222316	2.712739	-0.275226
C	1.791614	-3.998166	0.204806
C	1.629744	-2.981246	-1.736149
C	-2.726421	1.724503	-1.115789
C	-2.944243	3.026725	0.874772
C	1.958773	-4.874513	-0.820558
C	-3.911774	1.062999	-0.825264
C	-4.130456	2.379460	1.183139
C	-4.604038	1.397712	0.326341
H	4.275807	0.460867	1.469581
H	4.844831	1.151612	-0.058633
H	-0.318244	0.769401	0.086399
H	0.779957	1.328062	-1.162526
H	0.555752	0.368304	2.458407
H	1.568868	1.801686	2.566406
H	2.292451	0.203888	2.699533
H	5.375572	-1.532151	0.150101
H	4.169944	-2.667973	-0.409610
H	4.083835	-2.022954	1.238512
H	3.386476	-1.275661	-2.357250
H	3.115589	0.458376	-2.170050
H	4.738683	-0.216073	-2.026233
H	-0.010281	2.924915	1.329085
H	1.117842	3.468861	0.102955
H	-0.676652	3.312516	-1.624594
H	-1.011613	4.465228	-0.348763
H	1.820231	-4.118473	1.274506
H	1.429537	-2.193140	-2.443792
H	-2.188561	1.459697	-2.017962
H	-2.579666	3.795356	1.545916
H	2.157580	-5.932029	-0.755346
H	-4.285527	0.297748	-1.491815
H	-4.677342	2.641124	2.078743

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	1.734805
O2	C7	1.408854
O2	C9	1.407682
O3	C15	1.215710
N4	C7	1.494520
N4	C8	1.489216
N4	C15	1.334930
N5	C15	1.426307
N5	C18	1.373322
N5	C19	1.358055
N6	C22	1.370808
N6	C19	1.302683
C7	C11	1.527505
C7	C10	1.525544
C8	C9	1.528440
C8	C13	1.525674
C8	C12	1.521574
C9	H26	1.097494
C9	H27	1.089365
C10	C14	1.524430
C10	H29	1.094387
C10	H28	1.091072
C11	H32	1.090581
C11	H31	1.089975
C11	H30	1.086279
C12	H33	1.091378
C12	H35	1.090435
C12	H34	1.088309
C13	H38	1.090550
C13	H37	1.090039
C13	H36	1.087628
C14	C16	1.532231
C14	H39	1.093315
C14	H40	1.091785
C16	C17	1.502405
C16	H41	1.092814
C16	H42	1.092187
C17	C21	1.393650
C17	C20	1.391861
C18	C22	1.359153
C18	H43	1.076824
C19	H44	1.077939
C20	C23	1.388184
C20	H45	1.083204
C21	C24	1.386053
C21	H46	1.083579
C22	H47	1.078015
C23	C25	1.384722
C23	H48	1.081476
C24	C25	1.386439
C24	H49	1.081508

Solvation input


CPCM Dielectric	-0.03888840Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51205386	Eh
Nuclear Repulsion	2393.58155102	Eh
Electronic Energy	-3907.09360488	Eh
One Electron Energy	-6824.59601942	Eh
Two Electron Energy	2917.50241454	Eh
Potential Energy	-3021.67128309	Eh
Kinetic Energy	1508.15922922	Eh
Virial Ratio	2.00354924
Dispersion correction	-0.028295542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.41819	-33.52735	2.89084
y	7.82041	-5.99222	1.82819
z	-1.01083	1.50344	0.49261
μ [Debye]			8.78370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51205386	Eh
Final Single Point Energy	-1513.5403494
CPCM Dielectric	-0.0388884	Eh
Nuclear Repulsion	2393.58155102	Eh
Dispersion correction	-0.028295542	Eh

Report data

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