ipconazole_RSS_CONF97_gas

Title:	ipconazole_RSS_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208023
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_RSS_CONF97_gas
Cl	4.526403	-4.872390	0.352901
O	-0.692771	1.738549	-1.719304
N	-1.550256	3.368149	0.613676
N	-1.853099	3.983826	-0.532717
N	-2.843953	5.023275	1.179815
C	-0.976213	1.195201	-0.452783
C	-2.422104	0.638307	-0.447800
C	-0.090608	-0.053656	-0.322400
C	-2.278721	-0.629389	-1.310094
C	-0.824866	-1.116611	-1.154963
C	-3.108305	0.398194	0.913899
C	-0.668943	2.217112	0.645734
C	1.373105	0.144614	-0.723850
C	-2.529580	-0.722468	1.775991
C	-4.600972	0.151627	0.693839
C	2.184341	-1.094587	-0.467427
C	-2.150098	4.005114	1.625410
C	2.603067	-1.415964	0.820911
C	2.512417	-1.971812	-1.495096
C	3.321079	-2.570549	1.083340
C	3.229140	-3.134113	-1.253820
C	-2.632950	4.966877	-0.146665
C	3.629339	-3.427576	0.038561
H	-3.055647	1.367520	-0.963547
H	-0.102059	-0.364778	0.725906
H	-2.479660	-0.386898	-2.352818
H	-3.000476	-1.399026	-1.032577
H	-0.764438	-2.094566	-0.676344
H	-0.354129	-1.225417	-2.133636
H	-3.038577	1.326635	1.490577
H	0.361961	2.564769	0.543679
H	-0.769293	1.767285	1.633792
H	1.808133	0.976529	-0.161723
H	1.430582	0.421939	-1.776677
H	-1.167075	2.579023	-1.797197
H	-1.523011	-0.512057	2.137958
H	-2.493713	-1.673637	1.241670
H	-3.152579	-0.875457	2.658500
H	-4.783619	-0.776995	0.150123
H	-5.059984	0.962415	0.126723
H	-5.127291	0.077293	1.646320
H	-2.055406	3.695925	2.655231
H	2.370403	-0.746287	1.641129
H	2.205754	-1.744661	-2.508844
H	3.642907	-2.801514	2.089503
H	3.476827	-3.803973	-2.065677
H	-3.061358	5.664073	-0.849115

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	1.729457
O2	C6	1.406997
O2	H35	0.968209
N3	C12	1.450044
N3	C17	1.337588
N3	N4	1.336035
N4	C22	1.312857
N5	C22	1.344341
N5	C17	1.310207
C6	C7	1.549437
C6	C8	1.536535
C6	C12	1.531488
C7	C11	1.543616
C7	C9	1.539858
C7	H24	1.095045
C8	C10	1.536935
C8	C13	1.530663
C8	H25	1.093560
C9	C10	1.541151
C9	H27	1.091003
C9	H26	1.089244
C10	H29	1.091436
C10	H28	1.090469
C11	C15	1.528815
C11	C14	1.527746
C11	H30	1.095181
C12	H31	1.092723
C12	H32	1.090263
C13	C16	1.503155
C13	H33	1.094221
C13	H34	1.090256
C14	H37	1.091562
C14	H38	1.091034
C14	H36	1.090172
C15	H39	1.091479
C15	H41	1.090760
C15	H40	1.090729
C16	C18	1.392275
C16	C19	1.390418
C17	H42	1.079396
C18	C20	1.384730
C18	H43	1.084139
C19	C21	1.386669
C19	H44	1.083201
C20	C23	1.386031
C20	H45	1.081333
C21	C23	1.384387
C21	H46	1.081283
C22	H47	1.078449

Total SCF energy

	Value	Units
Total Energy	-1400.14172692	Eh
Nuclear Repulsion	2097.71084484	Eh
Electronic Energy	-3497.85257177	Eh
One Electron Energy	-6079.33891778	Eh
Two Electron Energy	2581.48634601	Eh
Potential Energy	-2795.40282483	Eh
Kinetic Energy	1395.26109790	Eh
Virial Ratio	2.00349800
Dispersion correction	-0.026784135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76598	30.36994	-0.39604
y	9.29564	-9.24545	0.05018
z	1.59188	-1.05118	0.54070
μ [Debye]			1.70835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14172692	Eh
Final Single Point Energy	-1400.16851106
Nuclear Repulsion	2097.71084484	Eh
Dispersion correction	-0.026784135	Eh

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