oxpoconazole_CONF190_octanol

Title:	oxpoconazole_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212154
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_CONF190_octanol
Cl	-5.004664	1.047075	-2.345790
O	2.013693	1.535653	-0.549144
O	1.916762	-1.328865	2.441177
N	1.955026	-0.554512	0.306664
N	1.750192	-2.845567	0.758820
N	0.743532	-4.692192	0.111523
C	1.898553	0.887207	0.694560
C	2.227030	-0.689060	-1.147429
C	2.777689	0.714439	-1.393457
C	0.528800	1.232753	1.276113
C	3.060848	1.293957	1.595417
C	3.281076	-1.724464	-1.510199
C	0.949315	-0.893493	-1.956657
C	0.273701	2.727522	1.434621
C	1.889008	-1.506143	1.241744
C	-1.169871	3.028100	1.855131
C	-2.172549	2.561617	0.837061
C	2.635615	-3.869380	0.987403
C	0.618850	-3.404750	0.251220
C	-2.332762	3.247351	-0.365348
C	-2.920537	1.404907	1.035333
C	2.001588	-4.993774	0.557614
C	-3.200985	2.793182	-1.345639
C	-3.795052	0.932562	0.066894
C	-3.923811	1.631473	-1.121276
H	3.847909	0.764980	-1.154269
H	2.645652	1.041365	-2.424531
H	0.415351	0.743024	2.244919
H	-0.226666	0.800731	0.614480
H	4.018703	0.963330	1.190850
H	2.964017	0.890472	2.599374
H	3.093026	2.380828	1.674213
H	2.897722	-2.742729	-1.525016
H	4.140901	-1.682878	-0.840432
H	3.642162	-1.510587	-2.517995
H	0.515386	-1.878391	-1.796204
H	0.192393	-0.145521	-1.719284
H	1.172017	-0.814889	-3.021656
H	0.942811	3.149230	2.188484
H	0.484703	3.251487	0.499578
H	-1.269114	4.105900	2.004993
H	-1.376606	2.559350	2.820571
H	3.618083	-3.703818	1.396756
H	-0.266219	-2.824959	0.040994
H	-1.769567	4.155227	-0.547762
H	-2.818587	0.852007	1.961530
H	2.383818	-6.002399	0.543248
H	-3.310299	3.339492	-2.273048
H	-4.363042	0.028398	0.240493

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	1.734704
O2	C7	1.407316
O2	C9	1.403904
O3	C15	1.212781
N4	C7	1.494057
N4	C8	1.485421
N4	C15	1.335790
N5	C15	1.430574
N5	C18	1.372741
N5	C19	1.360249
N6	C22	1.368449
N6	C19	1.300987
C7	C10	1.527688
C7	C11	1.525752
C8	C9	1.527601
C8	C13	1.526171
C8	C12	1.521406
C9	H26	1.097787
C9	H27	1.089692
C10	C14	1.524642
C10	H29	1.093220
C10	H28	1.091462
C11	H30	1.091089
C11	H32	1.090199
C11	H31	1.086327
C12	H35	1.091686
C12	H34	1.090695
C12	H33	1.088138
C13	H38	1.090870
C13	H37	1.090293
C13	H36	1.088147
C14	C16	1.533322
C14	H39	1.092637
C14	H40	1.092413
C16	C17	1.503142
C16	H42	1.092950
C16	H41	1.092685
C17	C20	1.393444
C17	C21	1.391681
C18	C22	1.360504
C18	H43	1.077137
C19	H44	1.078749
C20	C23	1.386020
C20	H45	1.083837
C21	C24	1.387718
C21	H46	1.083482
C22	H47	1.078717
C23	C25	1.386501
C23	H48	1.081893
C24	C25	1.384487
C24	H49	1.081786

Solvation input


CPCM Dielectric	-0.03096697Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52180582	Eh
Nuclear Repulsion	2425.35551773	Eh
Electronic Energy	-3938.87732354	Eh
One Electron Energy	-6887.78674389	Eh
Two Electron Energy	2948.90942035	Eh
Potential Energy	-3021.68196138	Eh
Kinetic Energy	1508.16015556	Eh
Virial Ratio	2.00355509
Dispersion correction	-0.028805484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.97846	-25.03379	1.94467
y	5.83006	-4.04159	1.78847
z	5.14406	-5.82705	-0.68299
μ [Debye]			6.93629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52180582	Eh
Final Single Point Energy	-1513.5506113
CPCM Dielectric	-0.03096697	Eh
Nuclear Repulsion	2425.35551773	Eh
Dispersion correction	-0.028805484	Eh

Report data

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