ipconazole_RSR_CONF146_water

Title:	ipconazole_RSR_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208102
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_CONF146_water
Cl	4.848932	4.778633	-0.347624
O	-0.945861	-1.451977	1.416475
N	-1.267804	-3.391951	-0.714493
N	-2.280084	-3.575207	-1.567844
N	-2.334629	-5.128291	0.048869
C	-0.923265	-1.060462	0.058940
C	-2.293932	-0.518456	-0.469717
C	0.042675	0.135401	-0.067776
C	-2.088687	0.999990	-0.657636
C	-0.853771	1.346043	0.161632
C	-3.534290	-0.889384	0.368442
C	-0.405857	-2.232868	-0.786185
C	1.287632	0.065306	0.818095
C	-3.728528	-0.057751	1.636549
C	-4.786046	-0.795916	-0.499110
C	2.206743	1.223635	0.553280
C	-1.320929	-4.317763	0.244544
C	2.176384	2.360119	1.356575
C	3.078932	1.210254	-0.532485
C	2.983134	3.456627	1.089527
C	3.895269	2.294753	-0.816596
C	-2.885343	-4.622872	-1.070064
C	3.836780	3.413612	-0.000573
H	-2.458981	-0.965868	-1.452146
H	0.374101	0.168398	-1.114132
H	-2.963246	1.591392	-0.384874
H	-1.889682	1.214992	-1.709936
H	-0.388970	2.282251	-0.149480
H	-1.098025	1.441446	1.224417
H	-3.457477	-1.946274	0.660871
H	0.585748	-2.535996	-0.446851
H	-0.321702	-1.948082	-1.833360
H	1.823636	-0.870706	0.636605
H	0.998510	0.067063	1.869889
H	-1.760989	-1.925100	1.610637
H	-3.968876	0.980106	1.399351
H	-4.564062	-0.450557	2.218187
H	-2.854944	-0.049333	2.286577
H	-4.724755	-1.471182	-1.353907
H	-4.933667	0.216654	-0.881741
H	-5.678164	-1.062681	0.070148
H	-0.596905	-4.383064	1.040992
H	1.510022	2.396718	2.209781
H	3.128619	0.337185	-1.172382
H	2.943252	4.330161	1.726067
H	4.567985	2.264176	-1.662935
H	-3.757396	-5.047193	-1.542440

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	1.734410
O2	C6	1.413045
O2	H35	0.962277
N3	C12	1.446225
N3	N4	1.336601
N3	C17	1.334055
N4	C22	1.308329
N5	C22	1.345639
N5	C17	1.312567
C6	C7	1.565879
C6	C8	1.542461
C6	C12	1.535084
C7	C9	1.543735
C7	C11	1.542267
C7	H24	1.092056
C8	C13	1.529575
C8	C10	1.523777
C8	H25	1.098086
C9	C10	1.521831
C9	H27	1.092321
C9	H26	1.090417
C10	H29	1.094657
C10	H28	1.090558
C11	C14	1.528868
C11	C15	1.525869
C11	H30	1.099287
C12	H31	1.091015
C12	H32	1.088467
C13	C16	1.502204
C13	H33	1.093781
C13	H34	1.090809
C14	H36	1.091411
C14	H37	1.091200
C14	H38	1.088924
C15	H40	1.092473
C15	H41	1.091372
C15	H39	1.091063
C16	C19	1.392759
C16	C18	1.392049
C17	H42	1.078334
C18	C20	1.387260
C18	H43	1.083207
C19	C21	1.386818
C19	H44	1.083599
C20	C23	1.385236
C20	H45	1.081589
C21	C23	1.386059
C21	H46	1.081560
C22	H47	1.078733

Solvation input


CPCM Dielectric	-0.02942471Eh
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	-1400.15856493	Eh
Nuclear Repulsion	2092.08637726	Eh
Electronic Energy	-3492.24494219	Eh
One Electron Energy	-6067.92712470	Eh
Two Electron Energy	2575.68218252	Eh
Potential Energy	-2795.42763234	Eh
Kinetic Energy	1395.26906741	Eh
Virial Ratio	2.00350434
Dispersion correction	-0.027171238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.52666	34.38465	-0.14201
y	-11.25013	11.43713	0.18700
z	3.58761	-3.60723	-0.01962
μ [Debye]			0.59893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15856493	Eh
Final Single Point Energy	-1400.18573617
CPCM Dielectric	-0.02942471	Eh
Nuclear Repulsion	2092.08637726	Eh
Dispersion correction	-0.027171238	Eh

Report data

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