ipconazole_RSR_CONF158_octanol

Title:	ipconazole_RSR_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208192
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_CONF158_octanol
Cl	5.311292	3.300154	-0.548851
O	-2.007516	-1.179745	1.402542
N	-0.756028	-2.816439	-0.647864
N	0.424686	-2.630622	-1.244043
N	0.518701	-4.392834	0.132073
C	-1.910900	-0.727747	0.069872
C	-3.151837	0.135833	-0.228179
C	-0.710179	0.248284	-0.160465
C	-2.752889	1.509753	0.300261
C	-1.323631	1.666225	-0.204042
C	-4.521986	-0.407696	0.218082
C	-1.878291	-1.932122	-0.878443
C	0.400589	0.120988	0.889068
C	-4.895089	-0.083320	1.662196
C	-5.611076	0.114152	-0.717579
C	1.621303	0.922713	0.533414
C	-0.684120	-3.868150	0.171894
C	1.953399	2.082523	1.225798
C	2.454335	0.518521	-0.508774
C	3.082124	2.822350	0.899575
C	3.586534	1.241134	-0.848512
C	1.155232	-3.598978	-0.748954
C	3.891832	2.392029	-0.137070
H	-3.184535	0.222388	-1.323253
H	-0.267641	0.019065	-1.132480
H	-2.778582	1.526119	1.392464
H	-3.412333	2.306363	-0.048965
H	-1.331827	2.037295	-1.230958
H	-0.750746	2.388236	0.380534
H	-4.510309	-1.499288	0.118565
H	-1.832233	-1.606669	-1.916874
H	-2.785838	-2.525461	-0.758720
H	0.710860	-0.923922	0.996288
H	0.032424	0.444748	1.865593
H	-1.161662	-1.531962	1.698800
H	-5.043501	0.988985	1.808345
H	-5.836376	-0.571464	1.924248
H	-4.144150	-0.416557	2.375488
H	-5.654900	1.206186	-0.708452
H	-6.596380	-0.252067	-0.422067
H	-5.441716	-0.199721	-1.749592
H	-1.522848	-4.219072	0.752928
H	1.329333	2.419270	2.044828
H	2.220362	-0.382347	-1.064777
H	3.323080	3.719204	1.454363
H	4.223904	0.906303	-1.655848
H	2.185709	-3.737344	-1.037879

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	1.734682
O2	C6	1.410548
O2	H35	0.962961
N3	C12	1.447293
N3	N4	1.335681
N3	C17	1.335391
N4	C22	1.310162
N5	C22	1.345952
N5	C17	1.312881
C6	C8	1.564424
C6	C7	1.540951
C6	C12	1.533259
C7	C11	1.540091
C7	C9	1.525144
C7	H24	1.098976
C8	C10	1.545568
C8	C13	1.533470
C8	H25	1.092334
C9	C10	1.523674
C9	H26	1.092628
C9	H27	1.091519
C10	H28	1.091933
C10	H29	1.091433
C11	C15	1.527712
C11	C14	1.526398
C11	H30	1.096181
C12	H32	1.090883
C12	H31	1.089211
C13	C16	1.503129
C13	H33	1.095263
C13	H34	1.092688
C14	H36	1.092348
C14	H37	1.092235
C14	H38	1.087999
C15	H39	1.092951
C15	H40	1.091910
C15	H41	1.091902
C16	C19	1.394084
C16	C18	1.390986
C17	H42	1.078986
C18	C20	1.388447
C18	H43	1.083359
C19	C21	1.385448
C19	H44	1.084180
C20	C23	1.383993
C20	H45	1.081756
C21	C23	1.387053
C21	H46	1.081732
C22	H47	1.079123

Solvation input


CPCM Dielectric	-0.02450961Eh
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	-1400.16910791	Eh
Nuclear Repulsion	2108.51996786	Eh
Electronic Energy	-3508.68907577	Eh
One Electron Energy	-6100.96477627	Eh
Two Electron Energy	2592.27570051	Eh
Potential Energy	-2795.40470967	Eh
Kinetic Energy	1395.23560176	Eh
Virial Ratio	2.00353597
Dispersion correction	-0.026883684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.06888	45.23294	-1.83594
y	-4.10925	4.25409	0.14484
z	4.23969	-4.35739	-0.11770
μ [Debye]			4.69065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16910791	Eh
Final Single Point Energy	-1400.19599159
CPCM Dielectric	-0.02450961	Eh
Nuclear Repulsion	2108.51996786	Eh
Dispersion correction	-0.026883684	Eh

Report data

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