ipconazole_RSR_CONF149_octanol

Title:	ipconazole_RSR_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208195
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_CONF149_octanol
Cl	4.943183	4.699701	-0.367621
O	-0.967880	-1.430003	1.405044
N	-1.258167	-3.384019	-0.693781
N	-2.327949	-3.570466	-1.470709
N	-2.149118	-5.232441	0.016896
C	-0.950054	-1.033383	0.051831
C	-2.318461	-0.479946	-0.470215
C	0.020397	0.159384	-0.067388
C	-2.119449	1.044956	-0.617229
C	-0.866585	1.372721	0.182864
C	-3.563179	-0.876505	0.348327
C	-0.434206	-2.201237	-0.802238
C	1.267190	0.076071	0.814946
C	-3.761509	-0.096686	1.648379
C	-4.809946	-0.743328	-0.521602
C	2.208085	1.215961	0.542579
C	-1.166780	-4.379862	0.191805
C	2.251793	2.329291	1.376566
C	3.034655	1.205115	-0.578808
C	3.087147	3.403944	1.106805
C	3.877205	2.267596	-0.866606
C	-2.829976	-4.688590	-1.010189
C	3.894297	3.363614	-0.017842
H	-2.475203	-0.903680	-1.464981
H	0.346354	0.202027	-1.115395
H	-2.987110	1.624055	-0.299315
H	-1.953469	1.296845	-1.667287
H	-0.400014	2.308633	-0.127697
H	-1.093191	1.461429	1.250108
H	-3.487852	-1.943137	0.598705
H	0.574273	-2.477453	-0.490111
H	-0.388622	-1.923027	-1.854223
H	1.789088	-0.870009	0.642404
H	0.977837	0.086346	1.866884
H	-1.742346	-1.974272	1.580136
H	-4.588485	-0.523877	2.218946
H	-2.884663	-0.102889	2.294061
H	-4.018696	0.946650	1.455513
H	-4.954426	0.285573	-0.860455
H	-5.707529	-1.032716	0.028523
H	-4.746195	-1.379538	-1.406243
H	-0.374148	-4.449359	0.920426
H	1.623528	2.365648	2.258483
H	3.028949	0.349899	-1.244783
H	3.105235	4.259086	1.769248
H	4.513276	2.237542	-1.741149
H	-3.716316	-5.133059	-1.435962

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	1.734254
O2	C6	1.410252
O2	H35	0.962644
N3	C12	1.445561
N3	C17	1.335783
N3	N4	1.335220
N4	C22	1.309317
N5	C22	1.346939
N5	C17	1.312430
C6	C7	1.565683
C6	C8	1.542297
C6	C12	1.536039
C7	C9	1.544845
C7	C11	1.541620
C7	H24	1.092556
C8	C13	1.529689
C8	C10	1.523663
C8	H25	1.098356
C9	C10	1.522251
C9	H27	1.092529
C9	H26	1.090532
C10	H29	1.094637
C10	H28	1.090902
C11	C14	1.528917
C11	C15	1.526087
C11	H30	1.098211
C12	H31	1.091214
C12	H32	1.089106
C13	C16	1.502936
C13	H33	1.094173
C13	H34	1.091057
C14	H36	1.091755
C14	H38	1.091738
C14	H37	1.088946
C15	H39	1.092855
C15	H40	1.091805
C15	H41	1.091521
C16	C19	1.393142
C16	C18	1.391743
C17	H42	1.078881
C18	C20	1.387612
C18	H43	1.083428
C19	C21	1.386212
C19	H44	1.083951
C20	C23	1.384900
C20	H45	1.081862
C21	C23	1.386343
C21	H46	1.081811
C22	H47	1.079089

Solvation input


CPCM Dielectric	-0.02532908Eh
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	-1400.16940095	Eh
Nuclear Repulsion	2087.84727713	Eh
Electronic Energy	-3488.01667808	Eh
One Electron Energy	-6059.48773010	Eh
Two Electron Energy	2571.47105202	Eh
Potential Energy	-2795.41153429	Eh
Kinetic Energy	1395.24213335	Eh
Virial Ratio	2.00353148
Dispersion correction	-0.026957759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.14006	34.99758	-0.14247
y	-10.78667	10.96062	0.17394
z	3.58831	-3.65280	-0.06448
μ [Debye]			0.59455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16940095	Eh
Final Single Point Energy	-1400.19635871
CPCM Dielectric	-0.02532908	Eh
Nuclear Repulsion	2087.84727713	Eh
Dispersion correction	-0.026957759	Eh

Report data

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