oxpoconazole_CONF75_water

Title:	oxpoconazole_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211818
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_CONF75_water
Cl	-5.317009	3.599006	1.410684
O	1.858909	1.386114	0.582329
O	3.286060	-2.213647	-1.580599
N	2.581991	-0.628210	-0.117910
N	1.596839	-2.761703	-0.169730
N	-0.043525	-4.229486	-0.212840
C	1.542952	0.022201	0.742782
C	3.623575	0.355194	-0.506978
C	3.257845	1.488043	0.448229
C	0.104618	-0.166079	0.269476
C	1.678978	-0.362421	2.212878
C	5.036370	-0.136315	-0.233415
C	3.464045	0.817545	-1.953484
C	-0.160323	0.135071	-1.198056
C	2.556724	-1.835661	-0.685350
C	-1.624180	-0.100573	-1.580608
C	-2.571323	0.807314	-0.848038
C	1.622496	-3.404080	1.044154
C	0.587780	-3.314827	-0.891876
C	-2.665625	2.154366	-1.193014
C	-3.346209	0.345985	0.211709
C	0.602098	-4.301592	0.993618
C	-3.503970	3.018648	-0.506588
C	-4.192404	1.194512	0.912406
C	-4.262369	2.527641	0.545278
H	3.766408	1.378219	1.414351
H	3.504960	2.469421	0.044179
H	-0.497551	0.500161	0.894020
H	-0.238538	-1.171175	0.521295
H	1.298554	-1.361026	2.410167
H	1.089381	0.330266	2.814354
H	2.711954	-0.321222	2.558220
H	5.366700	-0.880630	-0.953907
H	5.125237	-0.556424	0.769081
H	5.723114	0.709116	-0.299320
H	4.198141	1.596879	-2.162369
H	3.629650	0.011160	-2.663343
H	2.474472	1.237928	-2.135685
H	0.110236	1.168761	-1.425408
H	0.459743	-0.488283	-1.847552
H	-1.888677	-1.143768	-1.387068
H	-1.729863	0.052052	-2.656840
H	2.369894	-3.202382	1.791955
H	0.361263	-3.004181	-1.899883
H	-2.077054	2.542372	-2.015876
H	-3.294995	-0.696450	0.501680
H	0.304093	-4.997807	1.760671
H	-3.565468	4.059963	-0.792256
H	-4.786876	0.815036	1.732272

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	1.734652
O2	C7	1.409196
O2	C9	1.409040
O3	C15	1.215021
N4	C7	1.497807
N4	C8	1.484370
N4	C15	1.334378
N5	C15	1.429964
N5	C18	1.373616
N5	C19	1.358544
N6	C22	1.370244
N6	C19	1.302397
C7	C10	1.525868
C7	C11	1.525654
C8	C13	1.526957
C8	C9	1.526278
C8	C12	1.520660
C9	H26	1.097310
C9	H27	1.089690
C10	C14	1.521360
C10	H28	1.093864
C10	H29	1.091507
C11	H31	1.090511
C11	H32	1.089953
C11	H30	1.086673
C12	H35	1.091199
C12	H34	1.090590
C12	H33	1.087305
C13	H36	1.090821
C13	H38	1.090492
C13	H37	1.087006
C14	C16	1.531258
C14	H40	1.093113
C14	H39	1.092431
C16	C17	1.502663
C16	H41	1.093468
C16	H42	1.092126
C17	C20	1.393718
C17	C21	1.391523
C18	C22	1.359887
C18	H43	1.076333
C19	H44	1.078837
C20	C23	1.385997
C20	H45	1.083543
C21	C24	1.388172
C21	H46	1.083225
C22	H47	1.077911
C23	C25	1.386607
C23	H48	1.081538
C24	C25	1.384526
C24	H49	1.081471

Solvation input


CPCM Dielectric	-0.03681847Eh
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	-1513.51201136	Eh
Nuclear Repulsion	2429.55513266	Eh
Electronic Energy	-3943.06714402	Eh
One Electron Energy	-6895.98054885	Eh
Two Electron Energy	2952.91340483	Eh
Potential Energy	-3021.67578772	Eh
Kinetic Energy	1508.16377635	Eh
Virial Ratio	2.00354619
Dispersion correction	-0.030137925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.29463	-28.54030	1.75433
y	-5.63739	7.13133	1.49394
z	-4.59584	5.47970	0.88386
μ [Debye]			6.27300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51201136	Eh
Final Single Point Energy	-1513.54214929
CPCM Dielectric	-0.03681847	Eh
Nuclear Repulsion	2429.55513266	Eh
Dispersion correction	-0.030137925	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License