ipconazole_RSR_CONF18_octanol

Title:	ipconazole_RSR_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208183
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_RSR_CONF18_octanol
Cl	5.309667	3.197313	-0.640247
O	-1.915880	-1.208971	1.492891
N	-0.824547	-2.840749	-0.706563
N	-0.429128	-3.345817	0.466142
N	1.008144	-3.919642	-1.142408
C	-1.907548	-0.780036	0.153524
C	-3.137872	0.155332	-0.082988
C	-0.645015	0.083698	-0.205671
C	-2.539738	1.561583	-0.147681
C	-1.215923	1.344742	-0.858260
C	-4.311514	0.008332	0.893521
C	-1.992115	-1.986713	-0.796525
C	0.233463	0.402099	1.013124
C	-5.368496	1.076792	0.616855
C	-4.965114	-1.369161	0.831793
C	1.501357	1.106457	0.619763
C	0.044025	-3.188460	-1.655053
C	1.684658	2.465664	0.855048
C	2.529648	0.408876	-0.012902
C	2.849150	3.117753	0.472385
C	3.699601	1.039798	-0.403705
C	0.673167	-3.984604	0.157055
C	3.848627	2.396410	-0.157519
H	-3.527728	-0.066603	-1.086833
H	-0.012271	-0.446706	-0.923912
H	-2.378948	1.956803	0.861442
H	-3.183007	2.269924	-0.670580
H	-1.397806	1.168629	-1.922446
H	-0.540156	2.199668	-0.796216
H	-3.939598	0.168004	1.910145
H	-2.056400	-1.649372	-1.830305
H	-2.880314	-2.585006	-0.588095
H	0.499629	-0.523131	1.528685
H	-0.316974	1.010109	1.734731
H	-1.324755	-1.972672	1.581027
H	-4.992269	2.088066	0.774671
H	-5.739086	1.017461	-0.410215
H	-6.226689	0.949146	1.279929
H	-5.335892	-1.587214	-0.173622
H	-5.821423	-1.420463	1.507821
H	-4.284427	-2.168326	1.120963
H	-0.064523	-2.891738	-2.686562
H	0.908575	3.035139	1.352260
H	2.425499	-0.653624	-0.202820
H	2.969467	4.175006	0.667396
H	4.485294	0.477580	-0.890294
H	1.251863	-4.513162	0.898432

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	1.734679
O2	C6	1.406399
O2	H35	0.969761
N3	C12	1.449374
N3	N4	1.336670
N3	C17	1.332274
N4	C22	1.310968
N5	C22	1.343515
N5	C17	1.314138
C6	C8	1.571320
C6	C7	1.563505
C6	C12	1.538120
C7	C11	1.533823
C7	C9	1.529540
C7	H24	1.099522
C8	C13	1.535762
C8	C10	1.530373
C8	H25	1.094332
C9	C10	1.518034
C9	H26	1.095619
C9	H27	1.090397
C10	H28	1.093887
C10	H29	1.091517
C11	C14	1.528189
C11	C15	1.525939
C11	H30	1.094231
C12	H32	1.091006
C12	H31	1.089327
C13	C16	1.502800
C13	H34	1.092416
C13	H33	1.092107
C14	H37	1.093494
C14	H38	1.091996
C14	H36	1.090471
C15	H39	1.093564
C15	H40	1.092205
C15	H41	1.088861
C16	C19	1.394370
C16	C18	1.391547
C17	H42	1.078813
C18	C20	1.388414
C18	H43	1.083433
C19	C21	1.385489
C19	H44	1.084353
C20	C23	1.384221
C20	H45	1.081799
C21	C23	1.386799
C21	H46	1.081745
C22	H47	1.078843

Solvation input


CPCM Dielectric	-0.02421032Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17124200	Eh
Nuclear Repulsion	2113.99862831	Eh
Electronic Energy	-3514.16987031	Eh
One Electron Energy	-6112.11312552	Eh
Two Electron Energy	2597.94325521	Eh
Potential Energy	-2795.40677094	Eh
Kinetic Energy	1395.23552894	Eh
Virial Ratio	2.00353755
Dispersion correction	-0.026728549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.32803	44.66964	-1.65839
y	-4.25594	4.32407	0.06813
z	3.69607	-4.64334	-0.94727
μ [Debye]			4.85756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.171242	Eh
Final Single Point Energy	-1400.19797055
CPCM Dielectric	-0.02421032	Eh
Nuclear Repulsion	2113.99862831	Eh
Dispersion correction	-0.026728549	Eh

Report data

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