ipconazole_RSR_CONF4_water

Title:	ipconazole_RSR_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436480
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_RSR_CONF4_water
Cl	5.131225	0.458500	0.910797
O	-1.340026	0.042527	1.150431
N	-0.066290	-1.994182	-0.526501
N	0.707098	-1.840364	0.554974
N	1.940123	-2.508446	-1.189468
C	-1.815782	-0.255367	-0.140148
C	-3.366054	-0.111947	-0.162619
C	-1.299345	0.731011	-1.244338
C	-3.627830	1.220280	-0.858707
C	-2.572394	1.216211	-1.953053
C	-4.106238	-0.363514	1.159546
C	-1.483640	-1.711591	-0.498238
C	-0.490463	1.915672	-0.696919
C	-4.169065	0.850029	2.082529
C	-5.522082	-0.859462	0.872287
C	0.911273	1.566994	-0.276049
C	0.685774	-2.380236	-1.555880
C	1.335583	1.676915	1.045012
C	1.834368	1.129683	-1.224624
C	2.630609	1.346836	1.419351
C	3.131574	0.795886	-0.872676
C	1.897981	-2.149650	0.104929
C	3.517190	0.902766	0.453842
H	-3.718789	-0.880949	-0.862803
H	-0.660938	0.202502	-1.959279
H	-3.471190	2.064470	-0.181679
H	-4.645434	1.300555	-1.244713
H	-2.860842	0.508997	-2.735668
H	-2.433995	2.185298	-2.435535
H	-3.584178	-1.165565	1.692575
H	-1.869939	-1.948708	-1.488239
H	-1.962499	-2.389848	0.211765
H	-1.018493	2.399997	0.126119
H	-0.426744	2.658209	-1.497125
H	-0.432267	-0.282540	1.237209
H	-4.592242	0.568779	3.048980
H	-3.190036	1.288326	2.266629
H	-4.810805	1.631756	1.670246
H	-6.073358	-1.041942	1.796671
H	-5.513671	-1.792477	0.305613
H	-6.091353	-0.128053	0.293492
H	0.280171	-2.570163	-2.537111
H	0.645911	2.026267	1.803245
H	1.541702	1.047586	-2.264824
H	2.938113	1.433569	2.452837
H	3.829606	0.454184	-1.624707
H	2.766199	-2.132575	0.744134

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	1.735307
O2	C6	1.407366
O2	H35	0.968104
N3	N4	1.338423
N3	C17	1.332013
N3	C12	1.445523
N4	C22	1.310115
N5	C17	1.313045
N5	C22	1.343865
C6	C8	1.568083
C6	C7	1.557054
C6	C12	1.535948
C7	C9	1.525744
C7	H24	1.098200
C7	C11	1.535994
C8	H25	1.094544
C8	C13	1.535376
C8	C10	1.535692
C9	H26	1.093417
C9	H27	1.091312
C9	C10	1.520380
C10	H28	1.093545
C10	H29	1.091363
C11	H30	1.095423
C11	C15	1.527448
C11	C14	1.525953
C12	H31	1.088831
C12	H32	1.092448
C13	H33	1.091228
C13	C16	1.504517
C13	H34	1.093504
C14	H37	1.088345
C14	H38	1.092202
C14	H36	1.091883
C15	H41	1.092718
C15	H40	1.091653
C15	H39	1.091646
C16	C19	1.393966
C16	C18	1.391878
C17	H42	1.078610
C18	C20	1.387867
C18	H43	1.082872
C19	C21	1.384930
C19	H44	1.083702
C20	H45	1.081746
C20	C23	1.383991
C21	C23	1.385559
C21	H46	1.081462
C22	H47	1.078275

Solvation input


CPCM Dielectric	-0.02770074Eh
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	-1400.15686514	Eh
Nuclear Repulsion	2216.23349685	Eh
Electronic Energy	-3616.39036199	Eh
One Electron Energy	-6317.06510125	Eh
Two Electron Energy	2700.67473926	Eh
Potential Energy	-2795.42433968	Eh
Kinetic Energy	1395.26747455	Eh
Virial Ratio	2.00350427
Dispersion correction	-0.030507606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.48647	47.23319	-2.25329
y	4.45958	-4.45463	0.00496
z	-2.64281	1.10817	-1.53465
μ [Debye]			6.92959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15686514	Eh
Final Single Point Energy	-1400.18737274
CPCM Dielectric	-0.02770074	Eh
Nuclear Repulsion	2216.23349685	Eh
Dispersion correction	-0.030507606	Eh

Report data

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