ipconazole_RRR_CONF45_gas

Title:	ipconazole_RRR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208456
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_CONF45_gas
Cl	4.018824	2.985458	1.644323
O	-2.695347	-0.622969	-1.336629
N	-0.983735	1.165279	0.286391
N	-1.459332	1.790175	-0.795604
N	-0.255963	3.209343	0.441257
C	-1.565381	-1.081930	-0.634356
C	-1.857101	-2.560628	-0.291393
C	-0.375317	-1.201571	-1.620647
C	-1.833637	-3.198006	-1.689613
C	-0.830154	-2.373070	-2.516423
C	-3.111448	-2.845566	0.558958
C	-1.342160	-0.206297	0.599800
C	1.001062	-1.504036	-1.006089
C	-3.728722	-4.210106	0.249795
C	-2.802424	-2.799766	2.056768
C	1.723551	-0.369081	-0.332010
C	-0.272852	2.030798	1.015612
C	1.991783	0.817291	-1.011440
C	2.197375	-0.492302	0.969532
C	2.692347	1.849840	-0.413806
C	2.908093	0.529166	1.584382
C	-0.992217	3.010286	-0.664591
C	3.149532	1.699973	0.886769
H	-0.994438	-2.947604	0.266937
H	-0.290760	-0.282263	-2.206517
H	-2.821742	-3.145552	-2.145353
H	-1.563310	-4.253230	-1.641096
H	0.023631	-2.973675	-2.834928
H	-1.300920	-2.000192	-3.424705
H	-3.862556	-2.084414	0.326553
H	-0.556540	-0.608771	1.239790
H	-2.267843	-0.184601	1.178205
H	1.640018	-1.857633	-1.821347
H	0.933565	-2.349193	-0.315365
H	-2.541843	0.309222	-1.551675
H	-4.086148	-4.285140	-0.775809
H	-3.012891	-5.019020	0.414813
H	-4.582963	-4.395919	0.902675
H	-2.100342	-3.592859	2.326777
H	-3.707124	-2.952390	2.647045
H	-2.364594	-1.857769	2.384990
H	0.222559	1.759604	1.934739
H	1.643459	0.946921	-2.028889
H	2.021116	-1.410621	1.518246
H	2.874249	2.770333	-0.950049
H	3.273660	0.411695	2.595562
H	-1.195466	3.778936	-1.393659

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	1.726855
O2	C6	1.407358
O2	H35	0.968911
N3	C12	1.451866
N3	N4	1.336937
N3	C17	1.336503
N4	C22	1.313024
N5	C22	1.343352
N5	C17	1.311159
C6	C8	1.550270
C6	C7	1.545727
C6	C12	1.529608
C7	C11	1.541970
C7	C9	1.536822
C7	H24	1.098030
C8	C10	1.543276
C8	C13	1.537396
C8	H25	1.093399
C9	C10	1.539842
C9	H27	1.090380
C9	H26	1.089404
C10	H28	1.091385
C10	H29	1.088869
C11	C15	1.530042
C11	C14	1.529241
C11	H30	1.094316
C12	H32	1.091747
C12	H31	1.090308
C13	C16	1.504824
C13	H33	1.094505
C13	H34	1.093593
C14	H37	1.092697
C14	H38	1.091103
C14	H36	1.088691
C15	H39	1.093078
C15	H40	1.090964
C15	H41	1.089396
C16	C18	1.393216
C16	C19	1.390577
C17	H42	1.078783
C18	C20	1.383515
C18	H43	1.083206
C19	C21	1.388005
C19	H44	1.084188
C20	C23	1.386713
C20	H45	1.080718
C21	C23	1.384105
C21	H46	1.081630
C22	H47	1.078737

Total SCF energy

	Value	Units
Total Energy	-1400.13754857	Eh
Nuclear Repulsion	2215.81014407	Eh
Electronic Energy	-3615.94769264	Eh
One Electron Energy	-6315.79486455	Eh
Two Electron Energy	2699.84717191	Eh
Potential Energy	-2795.39104917	Eh
Kinetic Energy	1395.25350060	Eh
Virial Ratio	2.00350047
Dispersion correction	-0.030270391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.55247	28.56381	0.01134
y	-37.37700	36.23504	-1.14196
z	-5.71907	5.81939	0.10032
μ [Debye]			2.91396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13754857	Eh
Final Single Point Energy	-1400.16781896
Nuclear Repulsion	2215.81014407	Eh
Dispersion correction	-0.030270391	Eh

Report data

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