ipconazole_RRR_CONF49_water

Title:	ipconazole_RRR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208372
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_CONF49_water
Cl	6.840815	-0.062313	-0.002702
O	-1.543895	-0.008958	-1.690667
N	-3.338460	1.388401	0.260107
N	-4.166975	1.000861	1.232769
N	-5.331129	1.824818	-0.497494
C	-1.363917	-0.065053	-0.289936
C	-1.946166	-1.351354	0.410354
C	0.160883	-0.149642	-0.048783
C	-0.728652	-2.020360	1.074079
C	0.284414	-0.904659	1.263606
C	-2.751760	-2.313407	-0.478081
C	-1.903367	1.225982	0.351649
C	0.946728	1.160167	-0.136671
C	-2.981959	-3.643926	0.237816
C	-4.120807	-1.765188	-0.880631
C	2.426389	0.900841	-0.106366
C	-4.046487	1.873664	-0.761253
C	3.093916	0.476483	-1.253245
C	3.157678	1.025879	1.070964
C	4.448003	0.179813	-1.232595
C	4.513666	0.733397	1.113826
C	-5.343344	1.278250	0.731365
C	5.147210	0.309496	-0.042579
H	-2.616440	-1.026243	1.212658
H	0.540284	-0.814245	-0.835511
H	-0.298794	-2.774082	0.406917
H	-0.991466	-2.528056	2.002090
H	0.017581	-0.264497	2.111118
H	1.294039	-1.274002	1.446438
H	-2.171647	-2.521374	-1.383924
H	-1.459668	2.095272	-0.132767
H	-1.644470	1.274098	1.408326
H	0.681201	1.823117	0.690150
H	0.689670	1.685319	-1.060677
H	-2.475525	-0.098402	-1.913428
H	-3.513219	-3.497151	1.181437
H	-3.590501	-4.308601	-0.377889
H	-2.054761	-4.171958	0.456692
H	-4.743973	-1.598644	0.000110
H	-4.643584	-2.476818	-1.521704
H	-4.097934	-0.825045	-1.434880
H	-3.593693	2.274512	-1.654854
H	2.550622	0.375123	-2.185376
H	2.665104	1.356364	1.977352
H	4.948469	-0.147025	-2.133992
H	5.064039	0.835945	2.039208
H	-6.250195	1.085498	1.282766

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	1.734396
O2	C6	1.413360
O2	H35	0.962059
N3	C12	1.447153
N3	N4	1.335176
N3	C17	1.334151
N4	C22	1.308509
N5	C22	1.344983
N5	C17	1.312349
C6	C7	1.576068
C6	C8	1.546068
C6	C12	1.539288
C7	C9	1.539623
C7	C11	1.537480
C7	H24	1.094832
C8	C13	1.529992
C8	C10	1.519104
C8	H25	1.097535
C9	C10	1.518885
C9	H26	1.094523
C9	H27	1.089968
C10	H28	1.095118
C10	H29	1.090497
C11	C15	1.528686
C11	C14	1.528326
C11	H30	1.095597
C12	H31	1.089584
C12	H32	1.088995
C13	C16	1.502520
C13	H34	1.093458
C13	H33	1.092538
C14	H36	1.092795
C14	H37	1.091425
C14	H38	1.089229
C15	H39	1.091686
C15	H41	1.091597
C15	H40	1.091186
C16	C18	1.393199
C16	C19	1.391590
C17	H42	1.078992
C18	C20	1.386359
C18	H43	1.083656
C19	C21	1.387835
C19	H44	1.083231
C20	C23	1.386307
C20	H45	1.081576
C21	C23	1.385042
C21	H46	1.081554
C22	H47	1.078691

Solvation input


CPCM Dielectric	-0.02977442Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15814478	Eh
Nuclear Repulsion	2088.09109307	Eh
Electronic Energy	-3488.24923786	Eh
One Electron Energy	-6059.91354375	Eh
Two Electron Energy	2571.66430589	Eh
Potential Energy	-2795.41594548	Eh
Kinetic Energy	1395.25780069	Eh
Virial Ratio	2.00351214
Dispersion correction	-0.027046453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38305	33.38897	0.00591
y	-14.73410	14.66627	-0.06783
z	1.42323	-1.23506	0.18816
μ [Debye]			0.50863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15814478	Eh
Final Single Point Energy	-1400.18519124
CPCM Dielectric	-0.02977442	Eh
Nuclear Repulsion	2088.09109307	Eh
Dispersion correction	-0.027046453	Eh

Report data

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