oxpoconazole_CONF52_water

Title:	oxpoconazole_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF52_water
Cl	-4.400963	1.238944	-2.657731
O	1.574307	1.412546	-0.651429
O	2.064686	-1.254913	2.464627
N	1.718835	-0.616552	0.311802
N	1.903362	-2.882180	0.896601
N	1.310684	-5.002051	0.913241
C	1.785275	0.844244	0.618786
C	1.157025	-0.832292	-1.050396
C	0.653186	0.588342	-1.322837
C	0.658420	1.251393	1.580068
C	3.156280	1.280775	1.095175
C	2.230201	-1.191869	-2.073747
C	-0.009419	-1.807973	-1.108520
C	0.439472	2.762152	1.672355
C	1.899021	-1.509857	1.287424
C	-1.025057	3.111444	1.964127
C	-1.925604	2.679925	0.840320
C	2.839689	-3.549238	0.145429
C	1.017892	-3.809113	1.345146
C	-1.881296	3.335824	-0.389014
C	-2.763322	1.575306	0.962620
C	2.452627	-4.852592	0.170318
C	-2.639393	2.904797	-1.465707
C	-3.528121	1.124003	-0.104720
C	-3.455452	1.793983	-1.313707
H	0.662748	0.832339	-2.384603
H	-0.370016	0.731630	-0.950893
H	0.863343	0.852568	2.571571
H	-0.261971	0.762536	1.250460
H	3.193006	2.368343	1.165129
H	3.932887	0.960909	0.400587
H	3.383712	0.882242	2.080327
H	2.614880	-2.198920	-1.931323
H	3.068103	-0.495262	-2.040557
H	1.800409	-1.153280	-3.075248
H	0.302215	-2.850824	-1.114698
H	-0.710424	-1.653034	-0.287138
H	-0.552983	-1.639559	-2.039756
H	1.068390	3.187157	2.457311
H	0.731152	3.257992	0.744601
H	-1.108082	4.190156	2.114939
H	-1.341520	2.637923	2.896476
H	3.699482	-3.060705	-0.278762
H	0.173536	-3.545651	1.962574
H	-1.239543	4.199709	-0.514931
H	-2.819702	1.045625	1.905898
H	2.941744	-5.691040	-0.298397
H	-2.591122	3.427598	-2.411328
H	-4.167722	0.259541	0.010720

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	1.734491
O2	C7	1.407452
O2	C9	1.406615
O3	C15	1.215832
N4	C8	1.489214
N4	C7	1.494182
N4	C15	1.335028
N5	C15	1.426896
N5	C19	1.358107
N5	C18	1.373293
N6	C22	1.370513
N6	C19	1.302064
C7	C11	1.515639
C7	C10	1.536111
C8	C12	1.525860
C8	C13	1.521816
C8	C9	1.531757
C9	H26	1.089483
C9	H27	1.098097
C10	C14	1.529329
C10	H29	1.093043
C10	H28	1.088179
C11	H30	1.090434
C11	H32	1.086774
C11	H31	1.089901
C12	H35	1.090511
C12	H33	1.087389
C12	H34	1.090157
C13	H37	1.090909
C13	H36	1.088436
C13	H38	1.091341
C14	C16	1.533617
C14	H40	1.091633
C14	H39	1.091935
C16	C17	1.503375
C16	H41	1.092363
C16	H42	1.092541
C17	C21	1.391730
C17	C20	1.394069
C18	C22	1.359841
C18	H43	1.076033
C19	H44	1.078687
C20	H45	1.083512
C20	C23	1.385555
C21	H46	1.083289
C21	C24	1.388455
C22	H47	1.077926
C23	H48	1.081596
C23	C25	1.386710
C24	H49	1.081531
C24	C25	1.384126

Solvation input


CPCM Dielectric	-0.03533510Eh
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	-1513.50971688	Eh
Nuclear Repulsion	2475.66291618	Eh
Electronic Energy	-3989.17263306	Eh
One Electron Energy	-6987.96197423	Eh
Two Electron Energy	2998.78934117	Eh
Potential Energy	-3021.67897128	Eh
Kinetic Energy	1508.16925440	Eh
Virial Ratio	2.00354102
Dispersion correction	-0.031201677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.59152	-18.24736	0.34416
y	4.96138	-3.02054	1.94084
z	5.64068	-6.72626	-1.08557
μ [Debye]			5.71976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50971688	Eh
Final Single Point Energy	-1513.54091856
CPCM Dielectric	-0.0353351	Eh
Nuclear Repulsion	2475.66291618	Eh
Dispersion correction	-0.031201677	Eh

Report data

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