ipconazole_RSR_CONF13_water

Title:	ipconazole_RSR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208103
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF13_water
Cl	5.168603	0.446692	0.814178
O	-1.403897	-0.357998	1.317572
N	0.036818	-1.912275	-0.741531
N	0.824832	-1.885033	0.339672
N	2.050783	-2.208494	-1.504720
C	-1.862157	-0.446804	-0.011218
C	-3.419864	-0.498593	-0.042408
C	-1.437310	0.758899	-0.918750
C	-3.781806	0.243722	-1.333107
C	-2.742325	1.346939	-1.471683
C	-4.145797	-0.004835	1.221668
C	-1.397822	-1.779201	-0.627544
C	-0.592612	1.846045	-0.248482
C	-4.042402	1.488067	1.510486
C	-5.615964	-0.414689	1.163206
C	0.838918	1.485159	0.033050
C	0.783396	-2.092666	-1.829020
C	1.721014	1.244224	-1.018190
C	1.334281	1.413944	1.331882
C	3.051486	0.935998	-0.789269
C	2.663557	1.105229	1.583461
C	2.019358	-2.054174	-0.169891
C	3.510686	0.865458	0.515895
H	-3.720421	-1.548279	-0.139024
H	-0.859779	0.369844	-1.764416
H	-4.803728	0.627270	-1.331875
H	-3.714322	-0.440178	-2.183309
H	-2.625834	1.688976	-2.501208
H	-3.035119	2.220358	-0.885049
H	-3.703888	-0.536613	2.068257
H	-1.808005	-1.898613	-1.629957
H	-1.767456	-2.609199	-0.022810
H	-1.076588	2.182577	0.669393
H	-0.596927	2.708855	-0.921540
H	-0.471121	-0.617233	1.341833
H	-4.524411	1.718824	2.462684
H	-3.011242	1.831405	1.583419
H	-4.544498	2.087710	0.748474
H	-6.149160	0.086781	0.352622
H	-6.128444	-0.157631	2.091982
H	-5.728088	-1.490445	1.014719
H	0.366348	-2.154188	-2.821766
H	1.369623	1.300300	-2.041710
H	0.676171	1.606207	2.170381
H	3.717677	0.746834	-1.619705
H	3.027407	1.051781	2.600628
H	2.898945	-2.090599	0.452722

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	C23	1.735807
O2	C6	1.408393
O2	H35	0.968433
N3	C12	1.445301
N3	N4	1.338173
N3	C17	1.331372
N4	C22	1.309639
N5	C22	1.344087
N5	C17	1.313338
C6	C8	1.567746
C6	C7	1.558880
C6	C12	1.539723
C7	C11	1.539046
C7	C9	1.532298
C7	H24	1.096134
C8	C10	1.534467
C8	C13	1.531228
C8	H25	1.095471
C9	C10	1.522108
C9	H27	1.093214
C9	H26	1.091529
C10	H29	1.092121
C10	H28	1.091092
C11	C15	1.527347
C11	C14	1.524094
C11	H30	1.093062
C12	H32	1.091434
C12	H31	1.089652
C13	C16	1.502923
C13	H34	1.094288
C13	H33	1.090863
C14	H38	1.091941
C14	H36	1.091908
C14	H37	1.089262
C15	H39	1.092161
C15	H41	1.091729
C15	H40	1.091485
C16	C18	1.393287
C16	C19	1.391913
C17	H42	1.078545
C18	C20	1.384761
C18	H43	1.083611
C19	C21	1.387650
C19	H44	1.083123
C20	C23	1.385386
C20	H45	1.081304
C21	C23	1.383768
C21	H46	1.081606
C22	H47	1.078261

Solvation input


CPCM Dielectric	-0.02820598Eh
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	-1400.15564096	Eh
Nuclear Repulsion	2223.75751826	Eh
Electronic Energy	-3623.91315923	Eh
One Electron Energy	-6332.10255876	Eh
Two Electron Energy	2708.18939953	Eh
Potential Energy	-2795.42849519	Eh
Kinetic Energy	1395.27285423	Eh
Virial Ratio	2.00349952
Dispersion correction	-0.031155571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.13685	47.85778	-2.27907
y	5.75445	-5.66011	0.09434
z	-1.98760	0.58390	-1.40370
μ [Debye]			6.80777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15564096	Eh
Final Single Point Energy	-1400.18679653
CPCM Dielectric	-0.02820598	Eh
Nuclear Repulsion	2223.75751826	Eh
Dispersion correction	-0.031155571	Eh

Report data

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