ipconazole_RSR_CONF13_octanol

Title:	ipconazole_RSR_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208198
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_octanol
Cl	5.166994	0.445780	0.813323
O	-1.405572	-0.344754	1.301562
N	0.042923	-1.895716	-0.750501
N	0.811495	-1.843585	0.342490
N	2.060961	-2.269816	-1.457986
C	-1.861583	-0.434116	-0.024188
C	-3.420750	-0.489751	-0.054129
C	-1.442613	0.775941	-0.930092
C	-3.790798	0.265712	-1.334787
C	-2.751170	1.369529	-1.469196
C	-4.141918	-0.015438	1.220733
C	-1.393170	-1.762608	-0.647865
C	-0.591092	1.857835	-0.260044
C	-4.040228	1.473767	1.529201
C	-5.611124	-0.430144	1.167517
C	0.839334	1.491869	0.021838
C	0.803078	-2.149702	-1.816129
C	1.721930	1.241741	-1.026687
C	1.333749	1.425286	1.321109
C	3.050491	0.926483	-0.795140
C	2.662028	1.115536	1.575410
C	2.013299	-2.067441	-0.129244
C	3.509732	0.865047	0.510577
H	-3.717914	-1.539459	-0.162021
H	-0.872491	0.390184	-1.782105
H	-4.812604	0.650281	-1.323845
H	-3.730491	-0.409709	-2.192875
H	-2.642302	1.721980	-2.496620
H	-3.040681	2.238076	-0.873189
H	-3.691463	-0.556380	2.057297
H	-1.797890	-1.875624	-1.653460
H	-1.765009	-2.596564	-0.048670
H	-1.072912	2.196444	0.658427
H	-0.592130	2.722050	-0.932300
H	-0.486104	-0.649201	1.340479
H	-4.514876	1.690879	2.488766
H	-3.009135	1.818311	1.599990
H	-4.550197	2.084423	0.780864
H	-6.154350	0.078871	0.367929
H	-6.118435	-0.187637	2.103546
H	-5.722057	-1.504773	1.007209
H	0.402179	-2.243939	-2.813247
H	1.374240	1.297476	-2.051673
H	0.675426	1.623473	2.158351
H	3.715995	0.728511	-1.624424
H	3.024593	1.068454	2.593683
H	2.881494	-2.087069	0.510189

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	1.736075
O2	C6	1.404829
O2	H35	0.969342
N3	C12	1.445896
N3	N4	1.337180
N3	C17	1.333382
N4	C22	1.310335
N5	C22	1.344910
N5	C17	1.313379
C6	C8	1.568578
C6	C7	1.560447
C6	C12	1.540544
C7	C11	1.539587
C7	C9	1.532235
C7	H24	1.096282
C8	C10	1.534699
C8	C13	1.531191
C8	H25	1.095342
C9	C10	1.522269
C9	H27	1.093684
C9	H26	1.091834
C10	H29	1.092435
C10	H28	1.091638
C11	C15	1.527540
C11	C14	1.524213
C11	H30	1.093329
C12	H32	1.092145
C12	H31	1.089859
C13	C16	1.503166
C13	H34	1.094896
C13	H33	1.091052
C14	H36	1.092334
C14	H38	1.092235
C14	H37	1.089438
C15	H39	1.092489
C15	H41	1.092169
C15	H40	1.091936
C16	C18	1.393178
C16	C19	1.391756
C17	H42	1.078816
C18	C20	1.384946
C18	H43	1.083786
C19	C21	1.387422
C19	H44	1.083347
C20	C23	1.385487
C20	H45	1.081573
C21	C23	1.383913
C21	H46	1.081920
C22	H47	1.078435

Solvation input


CPCM Dielectric	-0.02396035Eh
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	-1400.16565349	Eh
Nuclear Repulsion	2222.73159298	Eh
Electronic Energy	-3622.89724647	Eh
One Electron Energy	-6330.06228404	Eh
Two Electron Energy	2707.16503757	Eh
Potential Energy	-2795.40919604	Eh
Kinetic Energy	1395.24354255	Eh
Virial Ratio	2.00352778
Dispersion correction	-0.031118644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.13920	47.96421	-2.17499
y	5.71211	-5.68041	0.03170
z	-1.95760	0.64999	-1.30760
μ [Debye]			6.45107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16565349	Eh
Final Single Point Energy	-1400.19677213
CPCM Dielectric	-0.02396035	Eh
Nuclear Repulsion	2222.73159298	Eh
Dispersion correction	-0.031118644	Eh

Report data

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