ipconazole_RRR_CONF7_octanol

Title:	ipconazole_RRR_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208411
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_RRR_CONF7_octanol
Cl	4.011634	3.411452	0.935049
O	-2.585750	-0.785079	-1.198722
N	-0.947650	1.199136	0.238342
N	-1.359441	1.660472	-0.944928
N	-0.255395	3.255628	0.157611
C	-1.499664	-1.168310	-0.384228
C	-1.826072	-2.536101	0.268908
C	-0.276554	-1.482335	-1.281336
C	-1.304396	-3.602999	-0.721908
C	-0.697826	-2.822350	-1.892066
C	-3.272152	-2.728998	0.767025
C	-1.291718	-0.127392	0.719855
C	1.063792	-1.632717	-0.546195
C	-4.292337	-3.123199	-0.299327
C	-3.290494	-3.768951	1.885898
C	1.774873	-0.359696	-0.171989
C	-0.293132	2.162769	0.885098
C	2.001806	0.644163	-1.112042
C	2.268987	-0.170638	1.114973
C	2.685537	1.801793	-0.781247
C	2.962581	0.979845	1.465377
C	-0.917882	2.894586	-0.953923
C	3.161608	1.961210	0.510627
H	-1.198368	-2.587465	1.165499
H	-0.170081	-0.718314	-2.056959
H	-2.084183	-4.285477	-1.058768
H	-0.547596	-4.224502	-0.239713
H	0.136128	-3.344790	-2.364625
H	-1.448342	-2.657964	-2.666627
H	-3.604005	-1.779738	1.203167
H	-0.503028	-0.434672	1.405245
H	-2.211024	-0.049824	1.306210
H	1.729980	-2.200495	-1.203621
H	0.947440	-2.251589	0.347420
H	-2.379891	0.096012	-1.549471
H	-4.135518	-4.143915	-0.654455
H	-5.299473	-3.092719	0.122196
H	-4.278257	-2.463999	-1.163833
H	-4.302181	-3.925625	2.266137
H	-2.666618	-3.467357	2.729885
H	-2.923268	-4.737038	1.534662
H	0.133144	2.025803	1.866160
H	1.643191	0.529875	-2.127563
H	2.115353	-0.935614	1.867334
H	2.842702	2.571094	-1.525217
H	3.336208	1.104654	2.472985
H	-1.082224	3.553305	-1.792349

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	1.733747
O2	C6	1.410620
O2	H35	0.970425
N3	C12	1.452554
N3	N4	1.335114
N3	C17	1.332395
N4	C22	1.310760
N5	C22	1.343409
N5	C17	1.313393
C6	C7	1.550478
C6	C8	1.549004
C6	C12	1.531585
C7	C9	1.546652
C7	C11	1.541583
C7	H24	1.095685
C8	C13	1.536091
C8	C10	1.531699
C8	H25	1.093918
C9	C10	1.531865
C9	H27	1.091570
C9	H26	1.089642
C10	H28	1.091666
C10	H29	1.090982
C11	C15	1.527650
C11	C14	1.527507
C11	H30	1.096103
C12	H32	1.093139
C12	H31	1.089134
C13	C16	1.505407
C13	H33	1.094709
C13	H34	1.093201
C14	H37	1.092215
C14	H36	1.092048
C14	H38	1.087250
C15	H41	1.093350
C15	H39	1.092080
C15	H40	1.092014
C16	C18	1.393891
C16	C19	1.391461
C17	H42	1.078403
C18	C20	1.384565
C18	H43	1.083028
C19	C21	1.388332
C19	H44	1.083900
C20	C23	1.386000
C20	H45	1.081673
C21	C23	1.383559
C21	H46	1.081873
C22	H47	1.078831

Solvation input


CPCM Dielectric	-0.02378740Eh
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	-1400.16436300	Eh
Nuclear Repulsion	2212.75833404	Eh
Electronic Energy	-3612.92269705	Eh
One Electron Energy	-6309.79328433	Eh
Two Electron Energy	2696.87058728	Eh
Potential Energy	-2795.41643863	Eh
Kinetic Energy	1395.25207563	Eh
Virial Ratio	2.00352072
Dispersion correction	-0.030411432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.92560	30.04695	0.12135
y	-39.61457	37.93498	-1.67959
z	-1.37482	2.11300	0.73819
μ [Debye]			4.67351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.164363	Eh
Final Single Point Energy	-1400.19477444
CPCM Dielectric	-0.0237874	Eh
Nuclear Repulsion	2212.75833404	Eh
Dispersion correction	-0.030411432	Eh

Report data

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