oxpoconazole_CONF60_octanol

Title:	oxpoconazole_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211985
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_CONF60_octanol
Cl	-5.210112	-1.056251	0.561308
O	3.082076	1.612643	0.567309
O	2.419670	-2.023230	-1.829039
N	2.585424	-0.439575	-0.217366
N	0.585762	-1.657416	-0.568677
N	-1.532779	-2.120908	-0.957879
C	2.031834	0.678810	0.618101
C	4.031435	-0.213150	-0.472368
C	4.287188	0.888365	0.551538
C	0.803649	1.330795	-0.006477
C	1.794672	0.261023	2.073028
C	4.886707	-1.434571	-0.174550
C	4.291849	0.328474	-1.877763
C	0.362528	2.610438	0.697171
C	1.938466	-1.383094	-0.916197
C	-0.941132	3.162586	0.109182
C	-2.068196	2.172205	0.204147
C	0.038818	-2.026807	0.638317
C	-0.408590	-1.757531	-1.496242
C	-2.528645	1.493459	-0.919242
C	-2.625968	1.849629	1.439980
C	-1.266948	-2.299339	0.372070
C	-3.498894	0.507255	-0.822812
C	-3.598507	0.869546	1.557471
C	-4.021032	0.199259	0.420128
H	4.527734	0.475897	1.540434
H	5.098906	1.553595	0.256977
H	-0.025156	0.624893	0.020618
H	1.008750	1.543020	-1.060507
H	2.497458	-0.502711	2.405820
H	0.787199	-0.116100	2.233091
H	1.916341	1.127320	2.723329
H	4.790861	-2.207600	-0.933641
H	4.637362	-1.868731	0.794790
H	5.936395	-1.136773	-0.142660
H	3.724630	1.241547	-2.064719
H	5.350999	0.570439	-1.982005
H	4.042682	-0.393140	-2.651445
H	0.212812	2.424843	1.764141
H	1.134579	3.378330	0.620640
H	-0.781970	3.442361	-0.935215
H	-1.201641	4.081108	0.640920
H	0.619613	-2.121467	1.537801
H	-0.244590	-1.525166	-2.536968
H	-2.110270	1.720561	-1.892582
H	-2.294022	2.364677	2.334148
H	-2.024412	-2.626365	1.066686
H	-3.827153	-0.022271	-1.706049
H	-4.016719	0.629796	2.526037

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	1.734978
O2	C7	1.406283
O2	C9	1.406102
O3	C15	1.214336
N4	C7	1.501750
N4	C8	1.485679
N4	C15	1.340577
N5	C15	1.423317
N5	C18	1.375657
N5	C19	1.363501
N6	C22	1.367943
N6	C19	1.298337
C7	C11	1.532189
C7	C10	1.524343
C8	C13	1.528498
C8	C9	1.525493
C8	C12	1.520544
C9	H26	1.098138
C9	H27	1.090038
C10	C14	1.525514
C10	H29	1.094571
C10	H28	1.089013
C11	H32	1.090030
C11	H30	1.089930
C11	H31	1.087586
C12	H35	1.091579
C12	H34	1.091003
C12	H33	1.087649
C13	H37	1.091427
C13	H36	1.091051
C13	H38	1.086920
C14	C16	1.533013
C14	H39	1.093291
C14	H40	1.091594
C16	C17	1.503378
C16	H41	1.092873
C16	H42	1.092837
C17	C21	1.393717
C17	C20	1.390939
C18	C22	1.360215
C18	H43	1.074874
C19	H44	1.078888
C20	C23	1.386824
C20	H45	1.083515
C21	C24	1.385712
C21	H46	1.083974
C22	H47	1.078512
C23	C25	1.382892
C23	H48	1.080860
C24	C25	1.386132
C24	H49	1.081897

Solvation input


CPCM Dielectric	-0.02942337Eh
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	-1513.51890185	Eh
Nuclear Repulsion	2509.30143548	Eh
Electronic Energy	-4022.82033733	Eh
One Electron Energy	-7056.23029144	Eh
Two Electron Energy	3033.40995411	Eh
Potential Energy	-3021.68158466	Eh
Kinetic Energy	1508.16268281	Eh
Virial Ratio	2.00355149
Dispersion correction	-0.032240740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09744	-32.63788	2.45957
y	13.46382	-11.58656	1.87726
z	3.27031	-1.61014	1.66017
μ [Debye]			8.92520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51890185	Eh
Final Single Point Energy	-1513.55114259
CPCM Dielectric	-0.02942337	Eh
Nuclear Repulsion	2509.30143548	Eh
Dispersion correction	-0.032240740	Eh

Report data

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