ipconazole_RSR_CONF128_water

Title:	ipconazole_RSR_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208104
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_CONF128_water
Cl	5.102568	4.548975	-0.364085
O	-0.813309	-1.515861	1.466558
N	-1.452059	-3.530910	-0.545786
N	-2.461366	-3.666567	-1.411375
N	-2.726884	-5.069016	0.318667
C	-0.804336	-1.214173	0.088002
C	-2.135974	-0.587798	-0.457245
C	0.304978	-0.168876	-0.217798
C	-1.763287	0.828287	-0.904133
C	-0.312064	0.675831	-1.334149
C	-3.381569	-0.710340	0.434620
C	-0.447645	-2.498090	-0.682195
C	0.697830	0.675210	1.005497
C	-3.426608	0.273708	1.601548
C	-4.644061	-0.567033	-0.410917
C	1.790455	1.653466	0.680062
C	-1.630515	-4.365749	0.479322
C	3.109084	1.220558	0.552447
C	1.522686	3.004249	0.477032
C	4.131249	2.099928	0.232158
C	2.531220	3.902214	0.154918
C	-3.192052	-4.596424	-0.851668
C	3.830400	3.438881	0.034284
H	-2.373833	-1.134684	-1.374233
H	1.211339	-0.673976	-0.569191
H	-1.839382	1.547501	-0.085099
H	-2.407228	1.191162	-1.706524
H	-0.261407	0.134850	-2.283496
H	0.202767	1.625201	-1.486722
H	-3.415202	-1.729762	0.845923
H	0.494213	-2.900322	-0.307666
H	-0.321246	-2.298435	-1.745567
H	1.045130	0.018242	1.803493
H	-0.167657	1.212089	1.400380
H	-1.663585	-1.895836	1.712117
H	-2.510116	0.278915	2.190824
H	-3.598742	1.293853	1.253879
H	-4.247895	0.023614	2.275244
H	-4.692984	0.411476	-0.893294
H	-5.540074	-0.673038	0.202995
H	-4.686456	-1.328685	-1.191191
H	-0.932559	-4.452375	1.296718
H	3.350094	0.176240	0.711811
H	0.508242	3.371345	0.575376
H	5.148480	1.743851	0.142549
H	2.301280	4.948081	0.003640
H	-4.098995	-4.953685	-1.313441

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	1.734767
O2	C6	1.411210
O2	H35	0.963146
N3	C12	1.447125
N3	N4	1.336543
N3	C17	1.334035
N4	C22	1.308361
N5	C22	1.345143
N5	C17	1.312410
C6	C7	1.569363
C6	C8	1.554586
C6	C12	1.539115
C7	C11	1.536863
C7	C9	1.530980
C7	H24	1.093859
C8	C13	1.537291
C8	C10	1.529873
C8	H25	1.095488
C9	C10	1.521251
C9	H26	1.092646
C9	H27	1.090949
C10	H28	1.093840
C10	H29	1.090703
C11	C14	1.527121
C11	C15	1.526223
C11	H30	1.099783
C12	H31	1.090486
C12	H32	1.089311
C13	C16	1.502239
C13	H34	1.092355
C13	H33	1.090423
C14	H37	1.091421
C14	H38	1.091295
C14	H36	1.089601
C15	H39	1.092044
C15	H40	1.091313
C15	H41	1.091210
C16	C18	1.393728
C16	C19	1.391954
C17	H42	1.078324
C18	C20	1.385892
C18	H43	1.083551
C19	C21	1.388250
C19	H44	1.083295
C20	C23	1.386528
C20	H45	1.081471
C21	C23	1.384593
C21	H46	1.081478
C22	H47	1.078617

Solvation input


CPCM Dielectric	-0.02878658Eh
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	-1400.15615482	Eh
Nuclear Repulsion	2095.81450495	Eh
Electronic Energy	-3495.97065977	Eh
One Electron Energy	-6075.36193209	Eh
Two Electron Energy	2579.39127233	Eh
Potential Energy	-2795.41639841	Eh
Kinetic Energy	1395.26024359	Eh
Virial Ratio	2.00350896
Dispersion correction	-0.027382395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.64855	33.49257	-0.15599
y	-9.87591	10.06050	0.18459
z	1.89088	-1.90409	-0.01321
μ [Debye]			0.61520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15615482	Eh
Final Single Point Energy	-1400.18353721
CPCM Dielectric	-0.02878658	Eh
Nuclear Repulsion	2095.81450495	Eh
Dispersion correction	-0.027382395	Eh

Report data

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