oxpoconazole_CONF378_octanol

Title:	oxpoconazole_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435756
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_CONF378_octanol
Cl	-5.925966	1.733669	-2.134706
O	3.101179	1.529983	-0.138407
O	1.431289	-1.279895	2.384437
N	2.304953	-0.511764	0.438731
N	1.565650	-2.734315	0.645971
N	1.917495	-4.842238	0.126028
C	2.604138	0.840636	0.986356
C	2.653534	-0.588418	-1.001773
C	2.655339	0.906335	-1.315620
C	1.369044	1.554889	1.555727
C	3.719171	0.798491	2.020365
C	4.047840	-1.170455	-1.212827
C	1.627206	-1.279550	-1.887878
C	0.117013	1.550591	0.688830
C	1.770887	-1.443388	1.231856
C	-1.083864	2.157798	1.418651
C	-2.323461	2.082614	0.574174
C	0.333836	-3.278461	0.380733
C	2.480523	-3.727700	0.495151
C	-2.677074	3.120918	-0.282835
C	-3.114148	0.935723	0.577149
C	0.579441	-4.573118	0.041607
C	-3.781930	3.024605	-1.116519
C	-4.222042	0.818934	-0.248282
C	-4.545404	1.868798	-1.093214
H	3.340689	1.153174	-2.127145
H	1.654668	1.244994	-1.606869
H	1.676980	2.588360	1.741163
H	1.134195	1.132743	2.532262
H	4.596016	0.280416	1.631364
H	3.403443	0.302397	2.935157
H	4.014569	1.815271	2.282442
H	4.314664	-1.112925	-2.269029
H	4.103084	-2.219090	-0.926536
H	4.805815	-0.625284	-0.649689
H	0.606462	-0.995246	-1.629436
H	1.798822	-0.962785	-2.918573
H	1.703879	-2.364539	-1.878599
H	0.282478	2.112851	-0.233180
H	-0.143339	0.531295	0.388314
H	-0.867566	3.197065	1.678597
H	-1.243917	1.624909	2.359780
H	-0.577649	-2.706706	0.435875
H	3.529547	-3.581260	0.698445
H	-2.082572	4.026589	-0.305869
H	-2.866012	0.112660	1.237333
H	-0.136863	-5.323016	-0.255560
H	-4.040571	3.843512	-1.774370
H	-4.823229	-0.080254	-0.229092

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	1.734623
O2	C7	1.409731
O2	C9	1.404828
O3	C15	1.212642
N4	C8	1.484061
N4	C7	1.489426
N4	C15	1.334990
N5	C15	1.432437
N5	C19	1.358879
N5	C18	1.372520
N6	C19	1.302093
N6	C22	1.367458
C7	C11	1.521266
C7	C10	1.536163
C8	C9	1.527347
C8	C12	1.525582
C8	C13	1.521905
C9	H26	1.090508
C9	H27	1.095837
C10	C14	1.522863
C10	H29	1.089487
C10	H28	1.094200
C11	H32	1.090773
C11	H30	1.090220
C11	H31	1.087492
C12	H35	1.090349
C12	H33	1.090902
C12	H34	1.088416
C13	H37	1.091844
C13	H38	1.087734
C13	H36	1.090660
C14	H40	1.094101
C14	C16	1.530831
C14	H39	1.092528
C16	H41	1.092901
C16	C17	1.501797
C16	H42	1.093303
C17	C20	1.391970
C17	C21	1.393038
C18	C22	1.360685
C18	H43	1.077381
C19	H44	1.078529
C20	H45	1.083607
C20	C23	1.387448
C21	H46	1.083904
C21	C24	1.386508
C22	H47	1.078771
C23	H48	1.081791
C23	C25	1.385397
C24	H49	1.081819
C24	C25	1.385889

Solvation input


CPCM Dielectric	-0.03117159Eh
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	-1513.52126326	Eh
Nuclear Repulsion	2398.78700594	Eh
Electronic Energy	-3912.30826920	Eh
One Electron Energy	-6834.13522903	Eh
Two Electron Energy	2921.82695984	Eh
Potential Energy	-3021.67777181	Eh
Kinetic Energy	1508.15650856	Eh
Virial Ratio	2.00355716
Dispersion correction	-0.028875118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.06862	-30.01129	1.05733
y	1.41381	0.32958	1.74339
z	3.94717	-4.86733	-0.92016
μ [Debye]			5.68592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52126326	Eh
Final Single Point Energy	-1513.55013837
CPCM Dielectric	-0.03117159	Eh
Nuclear Repulsion	2398.78700594	Eh
Dispersion correction	-0.028875118	Eh

Report data

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