oxpoconazole_CONF412_water

Title:	oxpoconazole_CONF412_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211841
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_CONF412_water
Cl	-6.301869	1.956846	-1.705364
O	2.914277	1.645354	-0.025017
O	1.851483	-1.598821	2.299186
N	2.439326	-0.516147	0.394750
N	1.775724	-2.765239	0.350751
N	1.908675	-4.890606	-0.204712
C	2.583167	0.809748	1.059417
C	2.941509	-0.463447	-1.002970
C	3.676532	0.876501	-0.925472
C	1.282462	1.324482	1.671209
C	3.712117	0.813716	2.086105
C	3.924999	-1.568206	-1.363317
C	1.819695	-0.378540	-2.033370
C	0.061095	1.253296	0.766780
C	2.032454	-1.572848	1.097644
C	-1.159286	1.855583	1.446160
C	-2.425319	1.858531	0.628539
C	0.659154	-3.037450	-0.402895
C	2.478781	-3.921761	0.453211
C	-2.502801	1.331098	-0.656521
C	-3.583306	2.415940	1.173148
C	0.766848	-4.351224	-0.736827
C	-3.688849	1.355821	-1.380393
C	-4.774577	2.451155	0.469057
C	-4.816880	1.917401	-0.810925
H	4.705602	0.741247	-0.570633
H	3.715136	1.384771	-1.888017
H	1.466569	2.364359	1.956958
H	1.087728	0.790799	2.601646
H	3.857036	1.830711	2.451725
H	4.654683	0.471404	1.657804
H	3.484443	0.182855	2.941038
H	4.631641	-1.766030	-0.556722
H	4.501843	-1.247980	-2.232585
H	3.436099	-2.500685	-1.638964
H	1.118870	0.424670	-1.808703
H	2.250590	-0.178009	-3.014833
H	1.262961	-1.309660	-2.114663
H	0.259110	1.781584	-0.168514
H	-0.151481	0.212708	0.505082
H	-0.936393	2.885497	1.741321
H	-1.352113	1.320386	2.381255
H	-0.108477	-2.307323	-0.596563
H	3.404554	-3.984210	1.003703
H	-1.633389	0.888843	-1.124983
H	-3.555983	2.835029	2.171986
H	0.079228	-4.936989	-1.325162
H	-3.722275	0.939557	-2.378099
H	-5.657372	2.890772	0.913133

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	1.734004
O2	C7	1.408499
O2	C9	1.408186
O3	C15	1.215372
N4	C7	1.490124
N4	C8	1.486131
N4	C15	1.332750
N5	C15	1.430229
N5	C18	1.374340
N5	C19	1.357325
N6	C22	1.370346
N6	C19	1.302515
C7	C10	1.526786
C7	C11	1.525986
C8	C9	1.530270
C8	C13	1.525582
C8	C12	1.522365
C9	H26	1.096900
C9	H27	1.089184
C10	C14	1.521446
C10	H28	1.094026
C10	H29	1.090161
C11	H31	1.090436
C11	H30	1.090394
C11	H32	1.086615
C12	H34	1.091293
C12	H33	1.090446
C12	H35	1.088357
C13	H37	1.090483
C13	H36	1.089393
C13	H38	1.087909
C14	C16	1.521064
C14	H40	1.093845
C14	H39	1.092279
C16	C17	1.507101
C16	H42	1.094541
C16	H41	1.094314
C17	C21	1.395793
C17	C20	1.391247
C18	C22	1.359820
C18	H43	1.076963
C19	H44	1.078887
C20	C23	1.389716
C20	H45	1.082092
C21	C24	1.384237
C21	H46	1.083540
C22	H47	1.077998
C23	C25	1.382794
C23	H48	1.081578
C24	C25	1.387457
C24	H49	1.081570

Solvation input


CPCM Dielectric	-0.03793830Eh
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	-1513.51103126	Eh
Nuclear Repulsion	2385.41601650	Eh
Electronic Energy	-3898.92704776	Eh
One Electron Energy	-6807.38829019	Eh
Two Electron Energy	2908.46124243	Eh
Potential Energy	-3021.67193426	Eh
Kinetic Energy	1508.16090300	Eh
Virial Ratio	2.00354745
Dispersion correction	-0.028823068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.61639	-31.83904	1.77735
y	1.10298	0.83208	1.93506
z	3.00702	-3.82935	-0.82233
μ [Debye]			6.99786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51103126	Eh
Final Single Point Energy	-1513.53985433
CPCM Dielectric	-0.0379383	Eh
Nuclear Repulsion	2385.4160165	Eh
Dispersion correction	-0.028823068	Eh

Report data

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