ipconazole_RRR_CONF16_water

Title:	ipconazole_RRR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208395
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_CONF16_water
Cl	6.820096	-0.176086	0.030435
O	-1.611105	0.028674	-1.678308
N	-3.342477	1.495783	0.170487
N	-4.172846	1.128392	1.150738
N	-5.335714	1.693745	-0.681458
C	-1.386264	0.037479	-0.281937
C	-2.010880	-1.168211	0.506324
C	0.135922	-0.098564	-0.057113
C	-0.818104	-1.942136	1.081491
C	0.254749	-0.875129	1.247255
C	-3.063741	-2.008161	-0.233650
C	-1.903719	1.371232	0.284756
C	0.958059	1.188622	-0.139676
C	-2.492443	-2.978986	-1.264764
C	-3.924585	-2.767161	0.772373
C	2.430580	0.892534	-0.101181
C	-4.050294	1.824949	-0.911404
C	3.089443	0.430110	-1.238401
C	3.162958	1.022786	1.074612
C	4.435756	0.101089	-1.209213
C	4.511420	0.698996	1.125695
C	-5.348553	1.263846	0.593039
C	5.136190	0.237052	-0.020668
H	-2.529884	-0.735127	1.365645
H	0.484585	-0.764957	-0.855581
H	-0.457091	-2.701987	0.384285
H	-1.068297	-2.451684	2.012807
H	0.036689	-0.230329	2.105600
H	1.252137	-1.289042	1.399505
H	-3.749473	-1.323443	-0.753656
H	-1.464103	2.211338	-0.253374
H	-1.649705	1.482192	1.338283
H	0.703312	1.859521	0.684359
H	0.720162	1.718328	-1.066461
H	-2.527696	-0.199035	-1.864998
H	-1.961804	-3.803093	-0.784670
H	-3.297407	-3.419595	-1.855254
H	-1.800184	-2.502761	-1.957869
H	-3.326534	-3.456387	1.372455
H	-4.691350	-3.356395	0.266322
H	-4.431700	-2.082573	1.454465
H	-3.598991	2.178008	-1.824795
H	2.545985	0.323512	-2.169661
H	2.677229	1.382415	1.973334
H	4.929149	-0.255259	-2.103035
H	5.062484	0.807085	2.049789
H	-6.256307	1.051103	1.134841

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	1.734599
O2	C6	1.414384
O2	H35	0.962727
N3	C12	1.448653
N3	N4	1.336181
N3	C17	1.334108
N4	C22	1.308305
N5	C22	1.345110
N5	C17	1.312400
C6	C7	1.570092
C6	C8	1.544702
C6	C12	1.538765
C7	C11	1.536748
C7	C9	1.533783
C7	H24	1.093325
C8	C13	1.529567
C8	C10	1.522678
C8	H25	1.096903
C9	C10	1.522168
C9	H26	1.092612
C9	H27	1.090681
C10	H28	1.095479
C10	H29	1.090544
C11	C14	1.527114
C11	C15	1.526177
C11	H30	1.099761
C12	H31	1.090240
C12	H32	1.089383
C13	C16	1.502487
C13	H34	1.093670
C13	H33	1.092719
C14	H36	1.091430
C14	H37	1.091229
C14	H38	1.089223
C15	H39	1.092152
C15	H40	1.091427
C15	H41	1.091364
C16	C18	1.393272
C16	C19	1.391342
C17	H42	1.078243
C18	C20	1.386241
C18	H43	1.083492
C19	C21	1.387732
C19	H44	1.083036
C20	C23	1.386266
C20	H45	1.081359
C21	C23	1.384875
C21	H46	1.081344
C22	H47	1.078344

Solvation input


CPCM Dielectric	-0.02948166Eh
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	-1400.15807007	Eh
Nuclear Repulsion	2090.56640980	Eh
Electronic Energy	-3490.72447987	Eh
One Electron Energy	-6064.81861061	Eh
Two Electron Energy	2574.09413074	Eh
Potential Energy	-2795.42748213	Eh
Kinetic Energy	1395.26941206	Eh
Virial Ratio	2.00350374
Dispersion correction	-0.027000316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19018	32.21587	0.02569
y	-14.70085	14.69098	-0.00988
z	1.86320	-1.62363	0.23957
μ [Debye]			0.61295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15807007	Eh
Final Single Point Energy	-1400.18507039
CPCM Dielectric	-0.02948166	Eh
Nuclear Repulsion	2090.5664098	Eh
Dispersion correction	-0.027000316	Eh

Report data

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