ipconazole_RSR_CONF49_water

Title:	ipconazole_RSR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208055
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_CONF49_water
Cl	5.516498	2.759088	-1.235214
O	-2.387588	0.449308	1.931911
N	-0.972616	-2.627064	0.582529
N	0.342579	-2.678972	0.347381
N	-0.724857	-4.243033	-0.854718
C	-1.854933	-0.287759	0.845786
C	-2.811697	-0.309403	-0.377058
C	-0.589638	0.394860	0.288880
C	-2.368236	0.894850	-1.253210
C	-1.154569	1.523248	-0.563592
C	-4.322000	-0.287693	-0.092352
C	-1.564389	-1.659690	1.476325
C	0.425404	0.833590	1.341955
C	-5.090962	-0.403381	-1.407939
C	-4.809547	-1.377245	0.857164
C	1.698325	1.325819	0.714285
C	-1.588560	-3.562325	-0.140905
C	2.626770	0.419704	0.204442
C	1.976677	2.684190	0.601572
C	3.799942	0.848526	-0.395804
C	3.145467	3.135087	0.003092
C	0.438066	-3.656213	-0.517128
C	4.048989	2.209386	-0.490742
H	-2.604064	-1.226263	-0.940533
H	-0.100877	-0.315442	-0.385785
H	-3.172100	1.623164	-1.371668
H	-2.107213	0.557123	-2.256311
H	-0.425585	1.918426	-1.271026
H	-1.455822	2.366293	0.067739
H	-4.571945	0.683245	0.351704
H	-2.478066	-2.101767	1.867883
H	-0.888886	-1.540422	2.323320
H	0.662195	-0.002903	2.004813
H	-0.002367	1.618887	1.968426
H	-2.634960	1.329404	1.628407
H	-4.903951	-1.368611	-1.885757
H	-6.166065	-0.326183	-1.236481
H	-4.821509	0.374347	-2.123079
H	-5.898392	-1.350214	0.932574
H	-4.420511	-1.261934	1.867116
H	-4.542681	-2.374920	0.497916
H	-2.654199	-3.726114	-0.105633
H	2.430777	-0.643458	0.279697
H	1.274288	3.411756	0.989595
H	4.510422	0.129498	-0.780563
H	3.344915	4.195395	-0.071553
H	1.392198	-3.964577	-0.915001

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	1.734933
O2	C6	1.416565
O2	H35	0.963263
N3	C12	1.443911
N3	N4	1.337059
N3	C17	1.333213
N4	C22	1.308241
N5	C22	1.345628
N5	C17	1.311059
C6	C7	1.552808
C6	C8	1.541780
C6	C12	1.537592
C7	C9	1.553874
C7	C11	1.537057
C7	H24	1.096015
C8	C13	1.527011
C8	C10	1.522864
C8	H25	1.094801
C9	C10	1.530831
C9	H26	1.091179
C9	H27	1.090140
C10	H29	1.095471
C10	H28	1.089975
C11	C14	1.528220
C11	C15	1.525256
C11	H30	1.096530
C12	H32	1.089922
C12	H31	1.087913
C13	C16	1.502194
C13	H33	1.093239
C13	H34	1.091854
C14	H36	1.093139
C14	H37	1.091423
C14	H38	1.090363
C15	H41	1.093450
C15	H39	1.091788
C15	H40	1.088416
C16	C18	1.393913
C16	C19	1.391171
C17	H42	1.078730
C18	C20	1.385827
C18	H43	1.083693
C19	C21	1.388365
C19	H44	1.083173
C20	C23	1.386715
C20	H45	1.081583
C21	C23	1.384611
C21	H46	1.081483
C22	H47	1.078777

Solvation input


CPCM Dielectric	-0.02926413Eh
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	-1400.15804533	Eh
Nuclear Repulsion	2118.11645521	Eh
Electronic Energy	-3518.27450054	Eh
One Electron Energy	-6120.18380259	Eh
Two Electron Energy	2601.90930205	Eh
Potential Energy	-2795.42127859	Eh
Kinetic Energy	1395.26323326	Eh
Virial Ratio	2.00350816
Dispersion correction	-0.027434411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.30939	43.14101	-2.16838
y	-5.74675	6.60279	0.85604
z	2.85823	-2.37293	0.48529
μ [Debye]			6.05257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15804533	Eh
Final Single Point Energy	-1400.18547974
CPCM Dielectric	-0.02926413	Eh
Nuclear Repulsion	2118.11645521	Eh
Dispersion correction	-0.027434411	Eh

Report data

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