ipconazole_RSS_CONF67_gas

Title:	ipconazole_RSS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436461
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF67_gas
Cl	5.387019	-0.857057	0.781845
O	-1.067978	0.008886	-1.991535
N	-0.378164	2.190754	-0.093848
N	-0.555549	2.670718	-1.328147
N	-0.439014	4.353937	0.137152
C	-1.307187	-0.054654	-0.605250
C	-2.771742	0.375701	-0.318996
C	-1.275455	-1.553386	-0.240940
C	-3.569051	-0.832249	-0.833668
C	-2.680942	-2.066965	-0.611880
C	-3.140658	0.799812	1.118952
C	-0.254477	0.765003	0.153018
C	-0.182545	-2.396491	-0.906587
C	-3.085254	-0.293503	2.183275
C	-4.526876	1.444544	1.122756
C	1.219941	-2.041326	-0.504522
C	-0.307584	3.211410	0.766498
C	2.079632	-1.385249	-1.379940
C	1.686941	-2.332449	0.774525
C	3.361311	-1.021065	-0.995384
C	2.962315	-1.973115	1.178726
C	-0.590679	3.970161	-1.141845
C	3.794153	-1.313725	0.287386
H	-2.985372	1.251840	-0.940015
H	-1.142595	-1.635000	0.841414
H	-3.772850	-0.707756	-1.896443
H	-4.540104	-0.928745	-0.346217
H	-3.070298	-2.714997	0.175119
H	-2.636681	-2.675995	-1.516496
H	-2.444808	1.587645	1.424077
H	0.747271	0.449754	-0.137475
H	-0.341651	0.616964	1.229617
H	-0.288660	-2.336491	-1.989868
H	-0.372950	-3.440435	-0.637849
H	-1.009446	0.943705	-2.238961
H	-2.079607	-0.679548	2.348689
H	-3.729101	-1.139348	1.935923
H	-3.430284	0.099716	3.140752
H	-5.310080	0.728237	0.868188
H	-4.586568	2.266913	0.408719
H	-4.765594	1.846526	2.108296
H	-0.161442	3.078617	1.827609
H	1.733983	-1.137384	-2.375446
H	1.043978	-2.854860	1.473844
H	4.016197	-0.509349	-1.687164
H	3.310226	-2.207929	2.175346
H	-0.731255	4.659479	-1.959334

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	1.729236
O2	C6	1.408206
O2	H35	0.968779
N3	N4	1.336161
N3	C12	1.452242
N3	C17	1.336756
N4	C22	1.313200
N5	C17	1.310999
N5	C22	1.343919
C6	C7	1.553083
C6	C8	1.542701
C6	C12	1.534603
C7	H24	1.094953
C7	C11	1.543912
C7	C9	1.536142
C8	H25	1.093528
C8	C10	1.541672
C8	C13	1.532437
C9	C10	1.537027
C9	H26	1.089276
C9	H27	1.090809
C10	H29	1.091424
C10	H28	1.091289
C11	H30	1.094527
C11	C15	1.528821
C11	C14	1.526824
C12	H32	1.090220
C12	H31	1.089618
C13	C16	1.501588
C13	H33	1.090118
C13	H34	1.094666
C14	H37	1.091410
C14	H36	1.089825
C14	H38	1.091068
C15	H39	1.091471
C15	H41	1.090809
C15	H40	1.090735
C16	C19	1.392409
C16	C18	1.391353
C17	H42	1.079328
C18	C20	1.386800
C18	H43	1.082563
C19	C21	1.385308
C19	H44	1.084141
C20	H45	1.081336
C20	C23	1.385100
C21	C23	1.386087
C21	H46	1.081402
C22	H47	1.078522

Total SCF energy

	Value	Units
Total Energy	-1400.14197879	Eh
Nuclear Repulsion	2171.99779708	Eh
Electronic Energy	-3572.13977587	Eh
One Electron Energy	-6228.03074938	Eh
Two Electron Energy	2655.89097351	Eh
Potential Energy	-2795.40196573	Eh
Kinetic Energy	1395.25998694	Eh
Virial Ratio	2.00349898
Dispersion correction	-0.028350419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.47438	41.65226	-0.82213
y	-4.72103	4.04735	-0.67368
z	3.98485	-3.42080	0.56405
μ [Debye]			3.05850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14197879	Eh
Final Single Point Energy	-1400.17032921
Nuclear Repulsion	2171.99779708	Eh
Dispersion correction	-0.028350419	Eh

Report data

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