ipconazole_RRS_CONF13_water

Title:	ipconazole_RRS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208314
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_CONF13_water
Cl	5.020141	1.241536	1.699539
O	-0.854423	0.096870	1.152122
N	-0.555282	-2.037766	-0.754554
N	-0.073852	-2.378069	-1.954418
N	1.162791	-3.306778	-0.330639
C	-1.663510	0.121262	-0.004196
C	-3.082954	0.636677	0.345222
C	-1.224106	1.205782	-1.011506
C	-3.651599	1.072948	-1.019165
C	-2.438903	1.363251	-1.922176
C	-4.040949	-0.258815	1.139926
C	-1.791034	-1.294792	-0.599248
C	0.091518	1.048662	-1.771329
C	-3.465106	-0.746976	2.466052
C	-5.343345	0.495071	1.403148
C	1.324418	1.093246	-0.904807
C	0.190484	-2.600880	0.197842
C	2.249277	0.053503	-0.909586
C	1.580544	2.189574	-0.078440
C	3.385965	0.086299	-0.113072
C	2.711188	2.244309	0.719817
C	0.953674	-3.129124	-1.647189
C	3.605993	1.184618	0.698670
H	-2.912730	1.536578	0.950458
H	-1.149059	2.122521	-0.413782
H	-4.293815	1.946391	-0.913881
H	-4.273862	0.281064	-1.443766
H	-2.388637	0.659229	-2.757027
H	-2.471207	2.360118	-2.362213
H	-4.295708	-1.134908	0.531750
H	-2.265206	-1.273573	-1.578496
H	-2.431552	-1.898508	0.041918
H	0.143911	1.874499	-2.487900
H	0.088097	0.135737	-2.368870
H	0.072240	0.136541	0.890367
H	-2.594722	-1.389979	2.343181
H	-3.167784	0.091517	3.099877
H	-4.214807	-1.321293	3.013696
H	-5.158516	1.406874	1.976671
H	-6.036650	-0.120040	1.979259
H	-5.853772	0.779964	0.482810
H	-0.019323	-2.501232	1.250416
H	2.095661	-0.798073	-1.558882
H	0.891724	3.024998	-0.055534
H	4.087303	-0.736528	-0.134041
H	2.890297	3.104983	1.349506
H	1.575361	-3.571753	-2.409532

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	1.733434
O2	C6	1.411484
O2	H35	0.963739
N3	C12	1.450246
N3	N4	1.336882
N3	C17	1.334287
N4	C22	1.309306
N5	C22	1.344840
N5	C17	1.312618
C6	C7	1.550022
C6	C8	1.543999
C6	C12	1.541285
C7	C9	1.541182
C7	C11	1.533367
C7	H24	1.097774
C8	C13	1.527378
C8	C10	1.526384
C8	H25	1.096958
C9	C10	1.539590
C9	H27	1.092967
C9	H26	1.089233
C10	H28	1.093229
C10	H29	1.090147
C11	C15	1.527699
C11	C14	1.525944
C11	H30	1.096503
C12	H32	1.088958
C12	H31	1.088217
C13	C16	1.507611
C13	H33	1.094635
C13	H34	1.091100
C14	H37	1.092339
C14	H38	1.091698
C14	H36	1.089091
C15	H39	1.092920
C15	H40	1.091301
C15	H41	1.090285
C16	C19	1.396574
C16	C18	1.391565
C17	H42	1.077896
C18	C20	1.388369
C18	H43	1.081834
C19	C21	1.385123
C19	H44	1.083019
C20	C23	1.383345
C20	H45	1.081369
C21	C23	1.387108
C21	H46	1.081364
C22	H47	1.078695

Solvation input


CPCM Dielectric	-0.02618361Eh
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	-1400.15454750	Eh
Nuclear Repulsion	2184.14583454	Eh
Electronic Energy	-3584.30038204	Eh
One Electron Energy	-6252.20129146	Eh
Two Electron Energy	2667.90090942	Eh
Potential Energy	-2795.41089785	Eh
Kinetic Energy	1395.25635035	Eh
Virial Ratio	2.00351061
Dispersion correction	-0.029241930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.00279	43.94968	-2.05312
y	2.75576	-1.66810	1.08766
z	-2.77989	2.04828	-0.73161
μ [Debye]			6.19153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1545475	Eh
Final Single Point Energy	-1400.18378943
CPCM Dielectric	-0.02618361	Eh
Nuclear Repulsion	2184.14583454	Eh
Dispersion correction	-0.029241930	Eh

Report data

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