Ipconazole_0c

Title:	Ipconazole_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285290
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H25ClN3O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
Ipconazole_0c
C	-3.946890	0.807176	2.224556
C	-4.310672	0.293445	0.832188
C	-4.781565	1.435358	-0.071644
C	-3.252599	-0.658785	0.239103
C	-3.578772	-1.247125	-1.130450
C	-2.361589	-2.110405	-1.426240
C	-1.155965	-1.317047	-0.887749
C	-1.760416	-0.261333	0.110558
C	-1.602555	1.164014	-0.419543
N	-0.203788	1.570391	-0.581367
C	0.405935	2.234257	-1.558732
N	1.647310	2.559058	-1.228908
C	1.803937	2.074774	-0.004416
N	0.690738	1.489415	0.418402
O	-1.102298	-0.218956	1.378625
C	-0.087292	-2.252028	-0.308482
C	1.275390	-1.644414	-0.094765
C	1.840538	-1.550517	1.172856
C	3.093711	-0.988468	1.365890
C	3.800336	-0.513750	0.271802
C	3.272538	-0.619778	-1.006724
C	2.019016	-1.183841	-1.178536
Cl	5.340312	0.233708	0.503536
H	-4.787942	1.347426	2.658723
H	-3.095155	1.489801	2.210507
H	-3.701388	-0.010737	2.904977
H	-5.182396	-0.356094	0.961019
H	-4.055740	2.245070	-0.160107
H	-5.683318	1.879393	0.349637
H	-5.034495	1.094581	-1.075470
H	-3.219802	-1.516812	0.927962
H	-3.688004	-0.459546	-1.880799
H	-4.512187	-1.808527	-1.123683
H	-2.246975	-2.358490	-2.480279
H	-2.447930	-3.055555	-0.884428
H	-0.700391	-0.773183	-1.720241
H	-2.059527	1.870960	0.268494
H	-2.062425	1.273610	-1.399004
H	-0.086155	2.473249	-2.488651
H	2.700183	2.129289	0.593011
H	-1.446225	-0.902195	1.954184
H	0.012871	-3.085450	-1.008361
H	-0.446863	-2.694310	0.623305
H	1.299035	-1.930655	2.030899
H	3.525837	-0.927292	2.355781
H	3.841247	-0.265827	-1.855919
H	1.623975	-1.278721	-2.183954
H	0.467794	0.888653	1.212759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.528053
C1	H26	1.091891
C1	H25	1.091617
C1	H24	1.089835
C2	C4	1.542080
C2	C3	1.530561
C2	H27	1.094715
C3	H28	1.091000
C3	H29	1.089864
C3	H30	1.089848
C4	C8	1.549549
C4	C5	1.525847
C4	H31	1.100824
C5	C6	1.521275
C5	H32	1.093268
C5	H33	1.089257
C6	C7	1.540428
C6	H35	1.092851
C6	H34	1.088890
C7	C8	1.573693
C7	C16	1.533559
C7	H36	1.093791
C8	C9	1.528902
C8	O15	1.429304
C9	N10	1.465564
C9	H38	1.087582
C9	H37	1.087194
N10	N14	1.343976
N10	C11	1.329557
C11	N12	1.324874
C11	H39	1.078897
N12	C13	1.326063
C13	N14	1.326888
C13	H40	1.078493
N14	H48	1.020599
O15	H41	0.957272
C16	C17	1.507240
C16	H42	1.092911
C16	H43	1.092306
C17	C22	1.392719
C17	C18	1.391069
C18	C19	1.386940
C18	H44	1.083498
C19	C20	1.386256
C19	H45	1.081832
C20	Cl23	1.727403
C20	C21	1.387242
C21	C22	1.385281
C21	H46	1.081593
C22	H47	1.084401

Total SCF energy

	Value	Units
Total Energy	-1400.50964790	Eh
Nuclear Repulsion	2240.18316819	Eh
Electronic Energy	-3640.69281609	Eh
One Electron Energy	-6341.27712478	Eh
Two Electron Energy	2700.58430869	Eh
Potential Energy	-2795.29883870	Eh
Kinetic Energy	1394.78919080	Eh
Virial Ratio	2.00410131
Dispersion correction	-0.032167184	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.81496	46.65751	-2.15745
y	-4.89580	5.49253	0.59673
z	0.16138	-0.22442	-0.06304
μ [Debye]			5.69196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.5096479	Eh
Nuclear Repulsion	2240.18316819	Eh
Zero point vibrational energy	0.41637011	Eh
Dispersion correction	-0.032167184	Eh

Report data

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