ipconazole_RSS_CONF12_octanol

Title:	ipconazole_RSS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436456
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_RSS_CONF12_octanol
Cl	5.469581	-2.988119	0.389612
O	-1.831427	1.220744	-1.684340
N	-1.060118	2.825390	0.711895
N	-0.556010	3.401080	-0.383075
N	0.581977	4.052619	1.424020
C	-1.846642	0.732244	-0.366713
C	-2.909465	-0.377409	-0.225674
C	-0.538874	0.009998	0.042908
C	-2.450502	-1.174406	1.010727
C	-0.969542	-0.819846	1.253462
C	-4.386764	0.034729	-0.167361
C	-2.152477	1.879605	0.616929
C	0.032096	-0.856520	-1.090131
C	-5.264445	-1.205908	-0.008891
C	-4.851368	0.820456	-1.390383
C	1.384239	-1.408527	-0.738429
C	-0.369718	3.219728	1.780790
C	2.500042	-0.572219	-0.721380
C	1.566534	-2.745851	-0.400659
C	3.755193	-1.045758	-0.377041
C	2.816390	-3.241880	-0.053411
C	0.427480	4.126441	0.091266
C	3.902292	-2.383740	-0.042724
H	-2.795564	-1.011642	-1.114238
H	0.238493	0.729257	0.318936
H	-2.588846	-2.244693	0.857431
H	-3.054162	-0.913674	1.883794
H	-0.859453	-0.240358	2.172384
H	-0.345190	-1.704523	1.386042
H	-4.542098	0.657958	0.722542
H	-2.338856	1.511150	1.624957
H	-3.045235	2.420019	0.299093
H	0.119577	-0.255683	-1.997082
H	-0.648119	-1.679052	-1.326216
H	-1.266491	2.007754	-1.711869
H	-6.320755	-0.932257	0.026586
H	-5.046528	-1.761267	0.904230
H	-5.132481	-1.890428	-0.851151
H	-4.333007	1.769375	-1.514227
H	-5.918233	1.041220	-1.314922
H	-4.702242	0.245436	-2.307469
H	-0.592007	2.884172	2.781736
H	2.394082	0.473227	-0.987883
H	0.721473	-3.423854	-0.412258
H	4.606956	-0.378963	-0.373087
H	2.934962	-4.285818	0.204236
H	1.051485	4.729768	-0.549438

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	1.734527
O2	C6	1.405349
O2	H35	0.969172
N3	C12	1.448025
N3	C17	1.332175
N3	N4	1.335853
N4	C22	1.310878
N5	C22	1.343708
N5	C17	1.314046
C6	C12	1.541922
C6	C7	1.542989
C6	C8	1.549092
C7	C11	1.534819
C7	H24	1.097621
C7	C9	1.540954
C8	H25	1.094452
C8	C13	1.536437
C8	C10	1.529561
C9	H26	1.090024
C9	C10	1.542036
C9	H27	1.092992
C10	H28	1.091945
C10	H29	1.090892
C11	C14	1.527945
C11	H30	1.097484
C11	C15	1.526108
C12	H31	1.089319
C12	H32	1.090910
C13	H34	1.093155
C13	C16	1.502231
C13	H33	1.091429
C14	H36	1.091757
C14	H38	1.093336
C14	H37	1.090734
C15	H41	1.092673
C15	H39	1.088339
C15	H40	1.092077
C16	C18	1.394531
C16	C19	1.391314
C17	H42	1.078843
C18	H43	1.084070
C18	C20	1.384996
C19	H44	1.083490
C19	C21	1.388800
C20	C23	1.386940
C20	H45	1.081726
C21	H46	1.081780
C21	C23	1.384089
C22	H47	1.078836

Solvation input


CPCM Dielectric	-0.02505364Eh
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	-1400.17211449	Eh
Nuclear Repulsion	2111.01559888	Eh
Electronic Energy	-3511.18771337	Eh
One Electron Energy	-6105.99310105	Eh
Two Electron Energy	2594.80538768	Eh
Potential Energy	-2795.40971605	Eh
Kinetic Energy	1395.23760156	Eh
Virial Ratio	2.00353668
Dispersion correction	-0.026452471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.01661	44.23415	-1.78246
y	2.28044	-2.57892	-0.29848
z	-1.78025	2.68337	0.90312
μ [Debye]			5.13535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17211449	Eh
Final Single Point Energy	-1400.19856696
CPCM Dielectric	-0.02505364	Eh
Nuclear Repulsion	2111.01559888	Eh
Dispersion correction	-0.026452471	Eh

Report data

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