ipconazole_RSR_CONF17_water

Title:	ipconazole_RSR_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208090
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_CONF17_water
Cl	5.369130	2.956520	-0.979565
O	-1.989939	-0.935666	1.615467
N	-0.795365	-2.872278	-0.260789
N	-0.435212	-3.203572	0.984921
N	1.125838	-3.870418	-0.474109
C	-1.937933	-0.726660	0.222058
C	-3.162302	0.142733	-0.200284
C	-0.670330	0.085519	-0.227593
C	-2.577028	1.539030	-0.413066
C	-1.226528	1.254687	-1.044353
C	-4.390556	0.104486	0.716532
C	-1.975818	-2.072883	-0.519109
C	0.193674	0.556294	0.950314
C	-5.447924	1.089434	0.219935
C	-5.014660	-1.283957	0.819864
C	1.483900	1.167196	0.483845
C	0.149850	-3.264235	-1.111708
C	2.508269	0.357417	-0.004470
C	1.692367	2.542639	0.508664
C	3.702643	0.895423	-0.455952
C	2.881116	3.103072	0.060874
C	0.719550	-3.796389	0.803865
C	3.877639	2.270900	-0.419643
H	-3.488166	-0.216059	-1.187165
H	-0.031483	-0.532532	-0.865834
H	-2.458384	2.055475	0.546041
H	-3.207261	2.168741	-1.041091
H	-1.368983	0.950781	-2.085011
H	-0.559510	2.118479	-1.060894
H	-4.088512	0.423679	1.718654
H	-2.014013	-1.909358	-1.595048
H	-2.858883	-2.649505	-0.241936
H	0.432486	-0.288392	1.600116
H	-0.353758	1.275254	1.563820
H	-1.375396	-1.649228	1.844570
H	-5.746771	0.865760	-0.807659
H	-6.344946	1.035040	0.839617
H	-5.102115	2.123003	0.246307
H	-4.344801	-2.013247	1.272123
H	-5.307036	-1.658102	-0.164791
H	-5.916494	-1.254328	1.434726
H	0.083614	-3.099388	-2.175461
H	2.378699	-0.719201	-0.028973
H	0.917869	3.197218	0.889472
H	4.486789	0.249366	-0.826491
H	3.022858	4.174851	0.090894
H	1.284690	-4.195996	1.630900

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	1.734397
O2	C6	1.409956
O2	H35	0.969186
N3	C12	1.448872
N3	N4	1.338379
N3	C17	1.330836
N4	C22	1.310606
N5	C22	1.343044
N5	C17	1.313980
C6	C8	1.571190
C6	C7	1.559903
C6	C12	1.537231
C7	C11	1.533174
C7	C9	1.528878
C7	H24	1.099479
C8	C13	1.534795
C8	C10	1.530819
C8	H25	1.094287
C9	C10	1.517638
C9	H26	1.095755
C9	H27	1.090021
C10	H28	1.093445
C10	H29	1.091478
C11	C14	1.527992
C11	C15	1.525764
C11	H30	1.094241
C12	H32	1.090469
C12	H31	1.088965
C13	C16	1.501825
C13	H34	1.092234
C13	H33	1.092139
C14	H36	1.093293
C14	H37	1.091610
C14	H38	1.090204
C15	H40	1.093167
C15	H41	1.091896
C15	H39	1.088629
C16	C18	1.394104
C16	C19	1.391373
C17	H42	1.078486
C18	C20	1.385574
C18	H43	1.084664
C19	C21	1.388425
C19	H44	1.083206
C20	C23	1.387040
C20	H45	1.081468
C21	C23	1.384364
C21	H46	1.081528
C22	H47	1.078451

Solvation input


CPCM Dielectric	-0.02840242Eh
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	-1400.15956078	Eh
Nuclear Repulsion	2118.96629217	Eh
Electronic Energy	-3519.12585295	Eh
One Electron Energy	-6122.02680876	Eh
Two Electron Energy	2602.90095581	Eh
Potential Energy	-2795.42308367	Eh
Kinetic Energy	1395.26352289	Eh
Virial Ratio	2.00350904
Dispersion correction	-0.026954994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.87646	45.17412	-1.70234
y	-3.52401	3.48701	-0.03700
z	2.78037	-3.87016	-1.08979
μ [Debye]			5.13856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15956078	Eh
Final Single Point Energy	-1400.18651577
CPCM Dielectric	-0.02840242	Eh
Nuclear Repulsion	2118.96629217	Eh
Dispersion correction	-0.026954994	Eh

Report data

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