ipconazole_RSR_CONF309_water

Title:	ipconazole_RSR_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208066
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF309_water
Cl	5.035440	4.266034	-0.487915
O	-1.675662	-1.199961	1.363182
N	-1.027395	-3.057013	-0.514507
N	0.002969	-3.297836	0.301515
N	-1.123166	-5.191494	-0.106328
C	-1.565209	-0.653307	0.069751
C	-2.849493	0.160064	-0.205200
C	-0.472272	0.435380	0.013881
C	-2.581437	1.553823	0.411320
C	-1.090734	1.602813	0.771431
C	-4.180032	-0.434390	0.276011
C	-1.313423	-1.737261	-1.023253
C	0.904076	0.001747	0.518813
C	-5.333363	0.452117	-0.191527
C	-4.439947	-1.868444	-0.172860
C	1.946498	1.057408	0.284550
C	-1.687682	-4.190043	-0.741239
C	2.255768	2.001748	1.259455
C	2.612191	1.132110	-0.936694
C	3.199317	2.993140	1.030840
C	3.560564	2.112783	-1.184981
C	-0.097537	-4.586545	0.515394
C	3.845650	3.038369	-0.193709
H	-2.911077	0.271406	-1.295239
H	-0.374461	0.720302	-1.041799
H	-3.200217	1.716721	1.296288
H	-2.843527	2.340791	-0.296496
H	-0.627120	2.555452	0.514392
H	-0.950153	1.463701	1.846364
H	-4.175170	-0.422511	1.371142
H	-0.483998	-1.434402	-1.663952
H	-2.177229	-1.842702	-1.675626
H	1.212005	-0.919870	0.019177
H	0.852197	-0.221488	1.588142
H	-0.861001	-1.671307	1.578558
H	-6.288065	0.075054	0.179723
H	-5.237045	1.482154	0.153966
H	-5.391684	0.474421	-1.282932
H	-4.430569	-1.961065	-1.261861
H	-5.424970	-2.196130	0.165374
H	-3.717026	-2.571720	0.238790
H	-2.553540	-4.247214	-1.381881
H	1.757991	1.966464	2.220820
H	2.395012	0.406472	-1.711529
H	3.427356	3.716121	1.802232
H	4.072236	2.147718	-2.137221
H	0.601515	-5.108315	1.150241

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	1.734739
O2	C6	1.408543
O2	H35	0.965519
N3	C12	1.443045
N3	N4	1.336240
N3	C17	1.330843
N4	C22	1.310197
N5	C22	1.343286
N5	C17	1.313276
C6	C12	1.559811
C6	C7	1.544848
C6	C8	1.543655
C7	C9	1.547422
C7	C11	1.534690
C7	H24	1.097440
C8	C13	1.528832
C8	C10	1.522917
C8	H25	1.097820
C9	C10	1.534365
C9	H26	1.092059
C9	H27	1.090419
C10	H29	1.092976
C10	H28	1.090196
C11	C14	1.527959
C11	C15	1.524976
C11	H30	1.095206
C12	H31	1.090947
C12	H32	1.087598
C13	C16	1.501980
C13	H34	1.093613
C13	H33	1.092627
C14	H38	1.093190
C14	H36	1.091540
C14	H37	1.090696
C15	H39	1.092973
C15	H40	1.091811
C15	H41	1.089343
C16	C19	1.392898
C16	C18	1.392072
C17	H42	1.078611
C18	C20	1.387591
C18	H43	1.083166
C19	C21	1.386642
C19	H44	1.083553
C20	C23	1.385392
C20	H45	1.081549
C21	C23	1.385858
C21	H46	1.081568
C22	H47	1.078864

Solvation input


CPCM Dielectric	-0.02949415Eh
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	-1400.15619451	Eh
Nuclear Repulsion	2090.45325290	Eh
Electronic Energy	-3490.60944741	Eh
One Electron Energy	-6064.95621425	Eh
Two Electron Energy	2574.34676684	Eh
Potential Energy	-2795.42095495	Eh
Kinetic Energy	1395.26476044	Eh
Virial Ratio	2.00350574
Dispersion correction	-0.026419045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.59234	40.56906	-1.02328
y	-9.11473	9.55881	0.44407
z	0.61714	-1.73203	-1.11489
μ [Debye]			4.00870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15619451	Eh
CPCM Dielectric	-0.02949415	Eh
Nuclear Repulsion	2090.4532529	Eh
Dispersion correction	-0.026419045	Eh

Report data

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