ipconazole_RSR_CONF309_octanol

Title:	ipconazole_RSR_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208158
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_CONF309_octanol
Cl	5.080705	4.200035	-0.500319
O	-1.709633	-1.206009	1.356441
N	-1.011983	-3.043270	-0.525674
N	0.036774	-3.252551	0.272789
N	-0.995342	-5.184714	-0.170798
C	-1.585190	-0.650958	0.071375
C	-2.868153	0.166369	-0.214265
C	-0.487603	0.436610	0.031539
C	-2.590523	1.575590	0.364148
C	-1.117971	1.597290	0.788432
C	-4.195715	-0.416272	0.290317
C	-1.340159	-1.731242	-1.027950
C	0.885092	0.005825	0.550033
C	-5.353584	0.461670	-0.182358
C	-4.460424	-1.857426	-0.133923
C	1.937225	1.050349	0.303172
C	-1.618494	-4.203183	-0.779874
C	2.252876	2.008016	1.262974
C	2.611639	1.097098	-0.914778
C	3.211880	2.982009	1.024267
C	3.575145	2.060040	-1.172906
C	0.006812	-4.549216	0.461293
C	3.868635	2.997632	-0.195427
H	-2.939987	0.251821	-1.306143
H	-0.379556	0.729882	-1.021150
H	-3.243299	1.795385	1.211264
H	-2.792029	2.340847	-0.386823
H	-0.632639	2.550333	0.576255
H	-1.027312	1.427661	1.864562
H	-4.178261	-0.387947	1.385069
H	-0.536275	-1.411580	-1.693508
H	-2.221917	-1.858596	-1.651916
H	1.191287	-0.927972	0.072686
H	0.825780	-0.198357	1.622708
H	-0.901089	-1.684498	1.578712
H	-6.305595	0.091687	0.203320
H	-5.256945	1.498242	0.143440
H	-5.422858	0.465621	-1.273604
H	-4.477259	-1.963718	-1.221908
H	-5.436034	-2.185469	0.231121
H	-3.724905	-2.552244	0.269275
H	-2.490930	-4.285429	-1.409286
H	1.749407	1.997274	2.222172
H	2.390902	0.361563	-1.679613
H	3.444817	3.715010	1.785089
H	4.093590	2.071790	-2.122350
H	0.735543	-5.053775	1.076531

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	1.734314
O2	C6	1.405334
O2	H35	0.965453
N3	C12	1.442705
N3	N4	1.334628
N3	C17	1.333368
N4	C22	1.310638
N5	C22	1.344511
N5	C17	1.312515
C6	C12	1.560631
C6	C7	1.547775
C6	C8	1.545668
C7	C9	1.548400
C7	C11	1.535088
C7	H24	1.097570
C8	C13	1.529282
C8	C10	1.522310
C8	H25	1.098106
C9	C10	1.532611
C9	H26	1.091802
C9	H27	1.090954
C10	H29	1.093183
C10	H28	1.090347
C11	C14	1.528026
C11	C15	1.525443
C11	H30	1.095257
C12	H31	1.091504
C12	H32	1.087681
C13	C16	1.502982
C13	H34	1.093545
C13	H33	1.092517
C14	H38	1.093450
C14	H36	1.091769
C14	H37	1.090855
C15	H39	1.093294
C15	H40	1.092101
C15	H41	1.089187
C16	C19	1.392990
C16	C18	1.392114
C17	H42	1.078920
C18	C20	1.387563
C18	H43	1.083355
C19	C21	1.386446
C19	H44	1.083840
C20	C23	1.385361
C20	H45	1.081850
C21	C23	1.385886
C21	H46	1.081835
C22	H47	1.078956

Solvation input


CPCM Dielectric	-0.02480213Eh
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	-1400.16752313	Eh
Nuclear Repulsion	2089.58416688	Eh
Electronic Energy	-3489.75169000	Eh
One Electron Energy	-6063.22731951	Eh
Two Electron Energy	2573.47562950	Eh
Potential Energy	-2795.41058858	Eh
Kinetic Energy	1395.24306546	Eh
Virial Ratio	2.00352946
Dispersion correction	-0.026372778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.07266	41.01848	-1.05418
y	-8.85664	9.25053	0.39389
z	0.82911	-1.80449	-0.97538
μ [Debye]			3.78533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16752313	Eh
Final Single Point Energy	-1400.1938959
CPCM Dielectric	-0.02480213	Eh
Nuclear Repulsion	2089.58416688	Eh
Dispersion correction	-0.026372778	Eh

Report data

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