ipconazole_RSR_CONF35_octanol

Title:	ipconazole_RSR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208153
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_CONF35_octanol
Cl	4.891564	4.721235	-0.596060
O	-1.065024	-1.222873	1.551976
N	-1.267053	-3.477773	-0.345987
N	-1.727310	-3.892069	0.838511
N	-2.651186	-5.085143	-0.807689
C	-0.925341	-1.071953	0.159428
C	-2.249345	-0.647647	-0.569535
C	0.058954	0.096003	-0.094555
C	-1.990778	0.782235	-1.086208
C	-0.842473	1.316222	-0.242138
C	-3.542125	-0.788787	0.258370
C	-0.350727	-2.361344	-0.446312
C	1.178349	0.231586	0.938991
C	-3.753245	0.295060	1.312789
C	-4.748268	-0.836315	-0.677140
C	2.127426	1.340758	0.580924
C	-1.829694	-4.195771	-1.317508
C	3.143849	1.144182	-0.350945
C	1.990556	2.607808	1.141519
C	3.997460	2.173751	-0.718181
C	2.831953	3.651981	0.787118
C	-2.553587	-4.856967	0.512805
C	3.831270	3.424533	-0.144763
H	-2.381077	-1.304520	-1.435641
H	0.524439	-0.078743	-1.073631
H	-2.877413	1.417425	-1.052052
H	-1.679764	0.748867	-2.133449
H	-0.333293	2.161469	-0.707465
H	-1.195978	1.650572	0.738030
H	-3.511967	-1.753307	0.776378
H	0.584914	-2.633570	0.047273
H	-0.139415	-2.220988	-1.505085
H	1.731792	-0.708813	1.013597
H	0.751874	0.424037	1.924131
H	-1.499597	-2.068465	1.735552
H	-3.917277	1.275918	0.861510
H	-4.642127	0.071759	1.906906
H	-2.914413	0.376980	2.000398
H	-4.847174	0.084013	-1.258390
H	-5.676322	-0.965029	-0.116486
H	-4.677240	-1.665300	-1.384608
H	-1.613258	-4.039774	-2.362819
H	3.282108	0.167717	-0.800568
H	1.212270	2.790156	1.872859
H	4.783073	1.998832	-1.441113
H	2.706750	4.628274	1.235931
H	-3.105319	-5.410011	1.256851

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	1.734742
O2	C6	1.407650
O2	H35	0.968287
N3	C12	1.447803
N3	N4	1.336605
N3	C17	1.332644
N4	C22	1.311429
N5	C22	1.343612
N5	C17	1.313677
C6	C7	1.569844
C6	C8	1.548375
C6	C12	1.536109
C7	C9	1.542197
C7	C11	1.541631
C7	H24	1.094977
C8	C13	1.529590
C8	C10	1.524233
C8	H25	1.098090
C9	C10	1.521907
C9	H27	1.092958
C9	H26	1.091217
C10	H29	1.094297
C10	H28	1.090979
C11	C15	1.527160
C11	C14	1.526793
C11	H30	1.095235
C12	H31	1.092317
C12	H32	1.088739
C13	C16	1.503071
C13	H33	1.093716
C13	H34	1.090605
C14	H37	1.092222
C14	H36	1.092081
C14	H38	1.087730
C15	H39	1.092995
C15	H41	1.092141
C15	H40	1.091872
C16	C18	1.392888
C16	C19	1.392270
C17	H42	1.078821
C18	C20	1.386913
C18	H43	1.083864
C19	C21	1.387028
C19	H44	1.083438
C20	C23	1.385959
C20	H45	1.081857
C21	C23	1.385196
C21	H46	1.081784
C22	H47	1.078828

Solvation input


CPCM Dielectric	-0.02503587Eh
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	-1400.17082092	Eh
Nuclear Repulsion	2089.62801202	Eh
Electronic Energy	-3489.79883295	Eh
One Electron Energy	-6063.30605313	Eh
Two Electron Energy	2573.50722018	Eh
Potential Energy	-2795.41293734	Eh
Kinetic Energy	1395.24211641	Eh
Virial Ratio	2.00353251
Dispersion correction	-0.026818766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.48647	34.43224	-0.05423
y	-10.90687	10.58950	-0.31737
z	0.91846	-1.89095	-0.97249
μ [Debye]			2.60382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17082092	Eh
Final Single Point Energy	-1400.19763969
CPCM Dielectric	-0.02503587	Eh
Nuclear Repulsion	2089.62801202	Eh
Dispersion correction	-0.026818766	Eh

Report data

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