ipconazole_RRR_CONF2_water

Title:	ipconazole_RRR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436666
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_RRR_CONF2_water
Cl	5.016168	1.576169	-2.395499
O	-0.298787	-0.894001	-0.630094
N	-2.120707	1.344585	0.018991
N	-2.062321	1.280522	-1.316713
N	-4.084273	1.986789	-0.661972
C	-0.796775	-0.642253	0.664893
C	-2.118501	-1.413733	1.028567
C	0.245555	-1.158477	1.679838
C	-1.746385	-2.343860	2.190993
C	-0.585666	-1.629425	2.866468
C	-2.871908	-2.069914	-0.137959
C	-1.027388	0.868634	0.839647
C	1.390870	-0.225239	2.072061
C	-2.255578	-3.375588	-0.631814
C	-4.331884	-2.297215	0.246013
C	2.284894	0.220704	0.946049
C	-3.331423	1.753769	0.389390
C	2.888474	-0.701189	0.092739
C	2.556985	1.570015	0.744241
C	3.728310	-0.295320	-0.931020
C	3.393935	1.999767	-0.277356
C	-3.258644	1.676911	-1.674969
C	3.971322	1.058649	-1.110846
H	-2.807902	-0.674485	1.452687
H	0.676972	-2.057212	1.222615
H	-1.404005	-3.316892	1.830070
H	-2.588871	-2.527257	2.859133
H	-0.941750	-0.775432	3.452827
H	-0.015622	-2.269648	3.541381
H	-2.877002	-1.365775	-0.977439
H	-0.136475	1.435559	0.571109
H	-1.278433	1.108719	1.872236
H	1.999000	-0.757787	2.810097
H	1.002964	0.651475	2.597558
H	-0.838448	-0.412095	-1.272415
H	-2.397753	-4.184861	0.086925
H	-2.733471	-3.690320	-1.561459
H	-1.187628	-3.285599	-0.824988
H	-4.827659	-1.358384	0.502605
H	-4.422820	-2.966135	1.105085
H	-4.889859	-2.748028	-0.576998
H	-3.615707	1.880539	1.422027
H	2.709672	-1.760862	0.224310
H	2.110690	2.311686	1.396063
H	4.186937	-1.027912	-1.581160
H	3.587325	3.054922	-0.414940
H	-3.541603	1.746141	-2.713463

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	1.734896
O2	H35	0.967493
O2	C6	1.410092
N3	C12	1.447533
N3	C17	1.330586
N3	N4	1.338513
N4	C22	1.310214
N5	C22	1.343075
N5	C17	1.313942
C6	C12	1.538344
C6	C8	1.543714
C6	C7	1.573023
C7	H24	1.096193
C7	C9	1.534549
C7	C11	1.535897
C8	H25	1.096767
C8	C10	1.523421
C8	C13	1.528567
C9	H27	1.090792
C9	H26	1.092832
C9	C10	1.521168
C10	H29	1.091029
C10	H28	1.095407
C11	C14	1.525955
C11	C15	1.526640
C11	H30	1.095703
C12	H31	1.089607
C12	H32	1.089451
C13	H34	1.093273
C13	C16	1.505340
C13	H33	1.094590
C14	H36	1.091660
C14	H37	1.091640
C14	H38	1.089005
C15	H40	1.092579
C15	H41	1.091749
C15	H39	1.092262
C16	C19	1.391187
C16	C18	1.393676
C17	H42	1.078530
C18	H43	1.082676
C18	C20	1.384968
C19	H44	1.083571
C19	C21	1.388824
C20	C23	1.387308
C20	H45	1.081532
C21	H46	1.081518
C21	C23	1.383396
C22	H47	1.078577

Solvation input


CPCM Dielectric	-0.03097521Eh
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	-1400.15782345	Eh
Nuclear Repulsion	2158.34748691	Eh
Electronic Energy	-3558.50531036	Eh
One Electron Energy	-6201.08767256	Eh
Two Electron Energy	2642.58236220	Eh
Potential Energy	-2795.42940427	Eh
Kinetic Energy	1395.27158082	Eh
Virial Ratio	2.00350200
Dispersion correction	-0.028021279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.17956	29.65617	-0.52339
y	-23.60057	23.28746	-0.31311
z	18.99096	-16.50198	2.48898
μ [Debye]			6.51365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15782345	Eh
Final Single Point Energy	-1400.18584472
CPCM Dielectric	-0.03097521	Eh
Nuclear Repulsion	2158.34748691	Eh
Dispersion correction	-0.028021279	Eh

Report data

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