ipconazole_RRS_CONF22_octanol

Title:	ipconazole_RRS_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208330
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_RRS_CONF22_octanol
Cl	5.049972	1.213729	1.654769
O	-0.832109	0.093030	1.152115
N	-0.504156	-1.986896	-0.709222
N	-0.155544	-2.410777	-1.928490
N	1.290322	-3.172987	-0.401677
C	-1.677295	0.136101	0.031658
C	-3.116304	0.643865	0.337407
C	-1.240919	1.183460	-1.016871
C	-3.671886	1.019625	-1.048177
C	-2.448422	1.288226	-1.945688
C	-4.065824	-0.232310	1.162421
C	-1.763390	-1.302569	-0.486867
C	0.080983	1.020490	-1.760252
C	-3.501959	-0.624325	2.525642
C	-5.396929	0.492256	1.358686
C	1.316778	1.073796	-0.901252
C	0.364208	-2.455301	0.190616
C	2.288819	0.084916	-0.993386
C	1.545429	2.128258	-0.017626
C	3.437717	0.115156	-0.215811
C	2.685975	2.180554	0.767671
C	0.925399	-3.113337	-1.696644
C	3.623824	1.163981	0.667017
H	-2.972300	1.573082	0.907856
H	-1.187809	2.130331	-0.461176
H	-4.325540	1.889489	-0.988157
H	-4.280698	0.205799	-1.450705
H	-2.376909	0.549063	-2.748338
H	-2.491267	2.263770	-2.431318
H	-4.281385	-1.149186	0.600337
H	-2.304329	-1.344458	-1.429919
H	-2.327676	-1.908001	0.222627
H	0.133772	1.835940	-2.490324
H	0.079646	0.101782	-2.349299
H	-0.685077	0.989916	1.470516
H	-3.245988	0.259885	3.114628
H	-4.243490	-1.190062	3.093846
H	-2.607125	-1.240648	2.459013
H	-5.901547	0.704345	0.415370
H	-5.254265	1.443246	1.879084
H	-6.081336	-0.109361	1.960031
H	0.283607	-2.262176	1.247283
H	2.156901	-0.732244	-1.690251
H	0.829006	2.937040	0.065981
H	4.172433	-0.674181	-0.301909
H	2.839708	3.007399	1.448162
H	1.469200	-3.599851	-2.491930

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	1.735519
O2	C6	1.404143
O2	H35	0.963017
N3	C12	1.450316
N3	N4	1.337094
N3	C17	1.335353
N4	C22	1.309878
N5	C22	1.346724
N5	C17	1.312849
C6	C7	1.556295
C6	C8	1.544927
C6	C12	1.531683
C7	C9	1.539386
C7	C11	1.532945
C7	H24	1.099815
C8	C10	1.527004
C8	C13	1.525319
C8	H25	1.099173
C9	C10	1.540953
C9	H27	1.093158
C9	H26	1.089738
C10	H28	1.093491
C10	H29	1.090577
C11	C15	1.528187
C11	C14	1.526431
C11	H30	1.096844
C12	H32	1.090114
C12	H31	1.087987
C13	C16	1.505959
C13	H33	1.095788
C13	H34	1.091331
C14	H36	1.092819
C14	H37	1.092146
C14	H38	1.088587
C15	H40	1.093412
C15	H41	1.091775
C15	H39	1.090626
C16	C19	1.394620
C16	C18	1.389689
C17	H42	1.077190
C18	C20	1.387625
C18	H43	1.082023
C19	C21	1.385739
C19	H44	1.083688
C20	C23	1.383494
C20	H45	1.081792
C21	C23	1.386763
C21	H46	1.081838
C22	H47	1.079303

Solvation input


CPCM Dielectric	-0.02545729Eh
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	-1400.16420062	Eh
Nuclear Repulsion	2184.97522569	Eh
Electronic Energy	-3585.13942631	Eh
One Electron Energy	-6254.19764507	Eh
Two Electron Energy	2669.05821876	Eh
Potential Energy	-2795.39619679	Eh
Kinetic Energy	1395.23199617	Eh
Virial Ratio	2.00353504
Dispersion correction	-0.029201887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.01797	44.39586	-2.62211
y	3.54029	-1.96844	1.57185
z	-2.04849	1.92955	-0.11894
μ [Debye]			7.77654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16420062	Eh
Final Single Point Energy	-1400.19340251
CPCM Dielectric	-0.02545729	Eh
Nuclear Repulsion	2184.97522569	Eh
Dispersion correction	-0.029201887	Eh

Report data

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