oxpoconazole_CONF103_octanol

Title:	oxpoconazole_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212213
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_CONF103_octanol
Cl	-6.051589	1.493032	-1.947462
O	2.875685	1.660461	-0.298516
O	2.021674	-1.313357	2.434750
N	2.376499	-0.429736	0.374436
N	1.680915	-2.656284	0.637250
N	0.378584	-4.219625	-0.201976
C	2.607920	0.952024	0.885595
C	2.789988	-0.539331	-1.050270
C	3.548070	0.787006	-1.168804
C	1.367244	1.564345	1.531294
C	3.811501	1.026332	1.822227
C	3.733143	-1.698578	-1.338368
C	1.611411	-0.542189	-2.017828
C	0.097730	1.491184	0.695851
C	2.050038	-1.406192	1.225501
C	-1.095782	2.121936	1.415330
C	-2.355233	1.989113	0.608091
C	2.304526	-3.854551	0.884484
C	0.512804	-2.941903	0.000986
C	-2.762950	2.995159	-0.263075
C	-3.117302	0.824393	0.668360
C	1.495444	-4.799967	0.335677
C	-3.895655	2.852842	-1.051708
C	-4.251835	0.661541	-0.111803
C	-4.631890	1.682371	-0.968800
H	4.602570	0.665795	-0.889585
H	3.513271	1.193903	-2.179208
H	1.608036	2.610637	1.744007
H	1.201231	1.094610	2.501849
H	4.700531	0.570973	1.383555
H	3.619970	0.534150	2.771649
H	4.037152	2.073443	2.028170
H	3.219980	-2.652588	-1.442230
H	4.503602	-1.797877	-0.572514
H	4.238665	-1.509287	-2.287302
H	1.986330	-0.472725	-3.040020
H	1.027421	-1.457790	-1.960400
H	0.943532	0.302561	-1.852077
H	0.242937	1.993948	-0.263186
H	-0.146902	0.450061	0.467029
H	-0.888945	3.176672	1.613781
H	-1.228662	1.640495	2.388055
H	3.253704	-3.917658	1.389761
H	-0.207057	-2.180304	-0.256329
H	-2.190047	3.912345	-0.331954
H	-2.825178	0.024073	1.338331
H	1.659285	-5.865434	0.296769
H	-4.197392	3.648548	-1.719617
H	-4.831208	-0.249749	-0.046827

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	1.734697
O2	C7	1.405596
O2	C9	1.404431
O3	C15	1.213139
N4	C7	1.491342
N4	C8	1.487539
N4	C15	1.335797
N5	C15	1.430042
N5	C18	1.373266
N5	C19	1.360475
N6	C22	1.368665
N6	C19	1.300685
C7	C11	1.526895
C7	C10	1.526808
C8	C9	1.532289
C8	C13	1.524867
C8	C12	1.521971
C9	H26	1.097554
C9	H27	1.089813
C10	C14	1.521507
C10	H28	1.094511
C10	H29	1.090958
C11	H30	1.090944
C11	H32	1.090767
C11	H31	1.086430
C12	H35	1.091723
C12	H34	1.090871
C12	H33	1.088236
C13	H36	1.090993
C13	H38	1.089559
C13	H37	1.087505
C14	C16	1.529696
C14	H40	1.093683
C14	H39	1.092524
C16	C17	1.501830
C16	H42	1.093452
C16	H41	1.092992
C17	C21	1.393181
C17	C20	1.391866
C18	C22	1.360005
C18	H43	1.077138
C19	H44	1.079094
C20	C23	1.387522
C20	H45	1.083602
C21	C24	1.386485
C21	H46	1.083840
C22	H47	1.078693
C23	C25	1.385250
C23	H48	1.081802
C24	C25	1.385994
C24	H49	1.081825

Solvation input


CPCM Dielectric	-0.03082635Eh
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	-1513.52319594	Eh
Nuclear Repulsion	2396.47966518	Eh
Electronic Energy	-3910.00286112	Eh
One Electron Energy	-6829.87605252	Eh
Two Electron Energy	2919.87319140	Eh
Potential Energy	-3021.68268056	Eh
Kinetic Energy	1508.15948462	Eh
Virial Ratio	2.00355646
Dispersion correction	-0.028734511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.34795	-31.75358	2.59437
y	1.63302	-0.33114	1.30188
z	3.49929	-4.12271	-0.62342
μ [Debye]			7.54632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52319594	Eh
Final Single Point Energy	-1513.55193045
CPCM Dielectric	-0.03082635	Eh
Nuclear Repulsion	2396.47966518	Eh
Dispersion correction	-0.028734511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License