ipconazole_RRS_CONF44_water

Title:	ipconazole_RRS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436612
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_RRS_CONF44_water
Cl	5.275010	4.410868	0.319334
O	-0.604968	-1.644431	1.327950
N	-1.865839	-2.893772	-0.923689
N	-3.094389	-3.083805	-1.412302
N	-2.345489	-4.961772	-0.441166
C	-1.057476	-0.819320	0.275927
C	-2.316255	0.015141	0.616460
C	-0.022702	0.309072	0.083927
C	-2.245744	1.185033	-0.382011
C	-0.761187	1.343894	-0.763036
C	-3.697496	-0.646148	0.677704
C	-1.159585	-1.633878	-1.031889
C	1.353995	-0.096379	-0.443475
C	-3.783258	-1.794760	1.679767
C	-4.749719	0.400752	1.042189
C	2.351109	1.014677	-0.270876
C	-1.434927	-4.020461	-0.354569
C	3.008738	1.191142	0.944394
C	2.616908	1.915577	-1.298004
C	3.907157	2.229376	1.136230
C	3.510903	2.963158	-1.126343
C	-3.337849	-4.328674	-1.091868
C	4.149762	3.109995	0.093678
H	-2.116540	0.418444	1.619213
H	0.121815	0.727369	1.087244
H	-2.651168	2.096449	0.055642
H	-2.854094	0.970978	-1.264802
H	-0.607709	1.146512	-1.827233
H	-0.389370	2.351899	-0.580480
H	-3.947542	-1.034697	-0.313219
H	-0.158222	-1.877895	-1.384930
H	-1.642866	-1.063965	-1.823520
H	1.295116	-0.361359	-1.501729
H	1.706638	-0.983416	0.089068
H	-1.344682	-2.123706	1.713775
H	-3.194896	-2.670420	1.400813
H	-3.466851	-1.478800	2.677195
H	-4.811382	-2.149488	1.766925
H	-5.736829	-0.057614	1.124970
H	-4.824376	1.192851	0.297004
H	-4.523914	0.868952	2.003913
H	-0.455643	-4.122786	0.083861
H	2.824035	0.503080	1.760651
H	2.124208	1.801622	-2.255854
H	4.411657	2.344806	2.085864
H	3.705515	3.650615	-1.938150
H	-4.270673	-4.804072	-1.351501

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	1.734755
O2	C6	1.411497
O2	H35	0.962155
N3	C12	1.448390
N3	C17	1.333796
N3	N4	1.335736
N4	C22	1.308300
N5	C17	1.312512
N5	C22	1.344992
C6	C12	1.544122
C6	C8	1.543013
C6	C7	1.548164
C7	H24	1.099115
C7	C11	1.532606
C7	C9	1.539663
C8	H25	1.096587
C8	C13	1.528999
C8	C10	1.527600
C9	H27	1.093265
C9	H26	1.089306
C9	C10	1.540885
C10	H28	1.093174
C10	H29	1.089793
C11	C15	1.528405
C11	H30	1.093353
C11	C14	1.526694
C12	H31	1.089454
C12	H32	1.088596
C13	H33	1.092512
C13	C16	1.502821
C13	H34	1.093066
C14	H37	1.093072
C14	H38	1.091085
C14	H36	1.091222
C15	H41	1.093212
C15	H39	1.091484
C15	H40	1.090090
C16	C18	1.393017
C16	C19	1.391856
C17	H42	1.077817
C18	C20	1.386322
C18	H43	1.083430
C19	C21	1.387847
C19	H44	1.083151
C20	C23	1.386096
C20	H45	1.081503
C21	H46	1.081435
C21	C23	1.384974
C22	H47	1.078690

Solvation input


CPCM Dielectric	-0.02921579Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15692488	Eh
Nuclear Repulsion	2088.29734909	Eh
Electronic Energy	-3488.45427396	Eh
One Electron Energy	-6060.22789356	Eh
Two Electron Energy	2571.77361960	Eh
Potential Energy	-2795.41329655	Eh
Kinetic Energy	1395.25637167	Eh
Virial Ratio	2.00351230
Dispersion correction	-0.027092569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.02603	35.58351	-0.44252
y	-10.38660	11.00511	0.61852
z	3.22066	-3.43774	-0.21709
μ [Debye]			2.01029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15692488	Eh
Final Single Point Energy	-1400.18401745
CPCM Dielectric	-0.02921579	Eh
Nuclear Repulsion	2088.29734909	Eh
Dispersion correction	-0.027092569	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License