ipconazole_RSR_CONF3_octanol

Title:	ipconazole_RSR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208161
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_CONF3_octanol
Cl	5.124555	0.489751	0.929544
O	-1.322165	0.030146	1.127496
N	-0.059675	-1.995791	-0.560617
N	0.706603	-1.819285	0.521243
N	1.943453	-2.557965	-1.184417
C	-1.810186	-0.263899	-0.156130
C	-3.363335	-0.116948	-0.161290
C	-1.302035	0.723937	-1.263583
C	-3.633025	1.203613	-0.877399
C	-2.579478	1.197429	-1.972282
C	-4.082024	-0.336445	1.179628
C	-1.480506	-1.717821	-0.526268
C	-0.498205	1.911534	-0.716558
C	-4.108118	0.891062	2.085810
C	-5.510926	-0.817299	0.932272
C	0.902454	1.567093	-0.286957
C	0.693376	-2.432554	-1.570055
C	1.321908	1.692303	1.033997
C	1.830553	1.119723	-1.224686
C	2.616467	1.371851	1.416744
C	3.127243	0.791984	-0.864356
C	1.898789	-2.166036	0.100564
C	3.508674	0.918330	0.460869
H	-3.732365	-0.899582	-0.838044
H	-0.661135	0.199184	-1.978423
H	-3.484387	2.057687	-0.211570
H	-4.651487	1.271324	-1.263894
H	-2.864723	0.484674	-2.751799
H	-2.448886	2.164391	-2.462212
H	-3.559408	-1.136524	1.714819
H	-1.872267	-1.952523	-1.515585
H	-1.949355	-2.402352	0.185226
H	-1.030861	2.397301	0.102597
H	-0.431615	2.653367	-1.518385
H	-0.435492	-0.348505	1.229179
H	-3.118727	1.315288	2.245260
H	-4.747503	1.677426	1.677792
H	-4.515896	0.629463	3.064759
H	-5.530438	-1.756006	0.374497
H	-6.089532	-0.085067	0.363736
H	-6.039263	-0.985975	1.873209
H	0.292109	-2.651175	-2.547095
H	0.628748	2.046094	1.786882
H	1.544671	1.022611	-2.265117
H	2.918478	1.473405	2.450468
H	3.827095	0.440858	-1.610132
H	2.762617	-2.129749	0.745033

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	1.736205
O2	C6	1.404394
O2	H35	0.969487
N3	C12	1.448174
N3	N4	1.337444
N3	C17	1.332971
N4	C22	1.310921
N5	C22	1.344165
N5	C17	1.314206
C6	C8	1.568595
C6	C7	1.560094
C6	C12	1.536093
C7	C11	1.537125
C7	C9	1.526246
C7	H24	1.098497
C8	C10	1.535679
C8	C13	1.534850
C8	H25	1.094127
C9	C10	1.519463
C9	H26	1.093098
C9	H27	1.091434
C10	H28	1.094089
C10	H29	1.091834
C11	C15	1.527798
C11	C14	1.525982
C11	H30	1.095301
C12	H32	1.092989
C12	H31	1.089637
C13	C16	1.505006
C13	H34	1.094384
C13	H33	1.091195
C14	H37	1.092548
C14	H38	1.092272
C14	H36	1.088249
C15	H40	1.092786
C15	H41	1.092224
C15	H39	1.092092
C16	C19	1.393142
C16	C18	1.391596
C17	H42	1.078618
C18	C20	1.387468
C18	H43	1.082809
C19	C21	1.385155
C19	H44	1.083354
C20	C23	1.383984
C20	H45	1.081716
C21	C23	1.384801
C21	H46	1.081325
C22	H47	1.078358

Solvation input


CPCM Dielectric	-0.02315906Eh
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	-1400.16715385	Eh
Nuclear Repulsion	2215.66941008	Eh
Electronic Energy	-3615.83656394	Eh
One Electron Energy	-6315.95002361	Eh
Two Electron Energy	2700.11345967	Eh
Potential Energy	-2795.41188236	Eh
Kinetic Energy	1395.24472851	Eh
Virial Ratio	2.00352800
Dispersion correction	-0.030486421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.37476	47.20298	-2.17178
y	4.41491	-4.47884	-0.06393
z	-2.55377	1.15396	-1.39981
μ [Debye]			6.56953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16715385	Eh
Final Single Point Energy	-1400.19764027
CPCM Dielectric	-0.02315906	Eh
Nuclear Repulsion	2215.66941008	Eh
Dispersion correction	-0.030486421	Eh

Report data

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