Ipconazole_0e

Title:	Ipconazole_0e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285288
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_0e
C	3.392930	2.225656	1.439013
C	2.848535	2.166073	0.013132
C	3.940197	1.711530	-0.956816
C	1.477351	1.471222	-0.084478
C	0.765227	1.654234	-1.426087
C	-0.459181	0.717889	-1.382335
C	-0.304451	-0.150341	-0.117397
C	1.204924	-0.015316	0.254493
C	1.915150	-1.076988	-0.591337
N	3.334386	-1.318119	-0.300092
C	3.946062	-1.397645	0.858877
N	5.217556	-1.707558	0.592563
C	5.323522	-1.818145	-0.762789
N	4.178617	-1.587549	-1.321514
O	1.499813	-0.369870	1.598032
C	-1.238909	0.270668	1.027967
C	-2.693091	0.079042	0.677201
C	-3.235728	-1.200175	0.597029
C	-4.560793	-1.396810	0.251858
C	-5.362829	-0.297905	-0.017418
C	-4.850055	0.984929	0.064042
C	-3.519511	1.163244	0.411062
Cl	-7.018189	-0.534577	-0.451028
H	4.269910	2.872005	1.487156
H	3.691836	1.240551	1.803118
H	2.654749	2.623357	2.137418
H	2.610510	3.197912	-0.265018
H	4.528045	0.887890	-0.550015
H	4.643003	2.525776	-1.131670
H	3.555703	1.406545	-1.930088
H	0.867055	1.998371	0.659900
H	1.426731	1.391247	-2.253903
H	0.486634	2.695424	-1.581141
H	-0.516566	0.100518	-2.278133
H	-1.392250	1.277163	-1.347562
H	-0.534965	-1.195477	-0.334860
H	1.878680	-0.833120	-1.649427
H	1.412544	-2.031463	-0.440112
H	3.484566	-1.235478	1.817874
H	6.233097	-2.061178	-1.285879
H	1.044781	0.228841	2.191932
H	-1.076057	1.319344	1.290890
H	-1.014082	-0.328651	1.914035
H	-2.618449	-2.064298	0.817135
H	-4.976486	-2.393494	0.196054
H	-5.486709	1.834972	-0.139157
H	-3.126447	2.171072	0.481643
H	5.949386	-1.831104	1.274111

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	1.527433
C1	H25	1.091947
C1	H26	1.091259
C1	H24	1.090495
C2	C4	1.540289
C2	C3	1.529423
C2	H27	1.094858
C3	H28	1.090612
C3	H30	1.090005
C3	H29	1.089728
C4	C8	1.548842
C4	C5	1.529879
C4	H31	1.097472
C5	C6	1.542022
C5	H32	1.091801
C5	H33	1.088913
C6	C7	1.542022
C6	H34	1.089447
C6	H35	1.088400
C7	C8	1.560368
C7	C16	1.536984
C7	H36	1.092125
C8	C9	1.531991
C8	O15	1.420481
C9	N10	1.468740
C9	H38	1.089268
C9	H37	1.086442
N10	N14	1.352265
N10	C11	1.312890
C11	N12	1.335540
C11	H39	1.076546
N12	C13	1.363978
N12	H48	1.007644
C13	N14	1.294664
C13	H40	1.077040
O15	H41	0.958241
C16	C17	1.508112
C16	H42	1.093330
C16	H43	1.093091
C17	C18	1.391862
C17	C22	1.388990
C18	C19	1.383331
C18	H44	1.084522
C19	C20	1.386854
C19	H45	1.081339
C20	Cl23	1.727498
C20	C21	1.383921
C21	C22	1.386566
C21	H46	1.081291
C22	H47	1.084066

Total SCF energy

	Value	Units
Total Energy	-1400.50688178	Eh
Nuclear Repulsion	2096.03555953	Eh
Electronic Energy	-3496.54244131	Eh
One Electron Energy	-6055.40353919	Eh
Two Electron Energy	2558.86109788	Eh
Potential Energy	-2795.27440859	Eh
Kinetic Energy	1394.76752681	Eh
Virial Ratio	2.00411492
Dispersion correction	-0.027948332	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.10604	-31.02716	7.07888
y	14.58461	-15.85628	-1.27167
z	1.51055	-0.58952	0.92103
μ [Debye]			18.43039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.50688178	Eh
Nuclear Repulsion	2096.03555953	Eh
Zero point vibrational energy	0.41630712	Eh
Dispersion correction	-0.027948332	Eh

Report data

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