ipconazole_RSR_CONF91_octanol

Title:	ipconazole_RSR_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208129
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_CONF91_octanol
Cl	5.545821	2.209992	0.807247
O	-0.444484	-0.196079	0.772131
N	-0.768605	-2.745939	-0.719380
N	-0.370460	-3.062028	0.516495
N	-1.476446	-4.772546	-0.399416
C	-1.083646	-0.286576	-0.474583
C	-2.645143	-0.426223	-0.384162
C	-0.829004	1.018397	-1.285523
C	-3.193196	0.907928	-0.894070
C	-2.177300	1.304014	-1.952672
C	-3.227732	-0.919884	0.950678
C	-0.476675	-1.445491	-1.282378
C	-0.356377	2.207605	-0.431947
C	-3.303142	0.145892	2.041054
C	-4.614908	-1.519092	0.726142
C	1.111965	2.191498	-0.100899
C	-1.427481	-3.774475	-1.252070
C	1.578990	2.015287	1.197918
C	2.053654	2.381277	-1.110702
C	2.935826	2.022412	1.486741
C	3.414910	2.387263	-0.845788
C	-0.818613	-4.284882	0.666518
C	3.845806	2.204266	0.458058
H	-2.931928	-1.173146	-1.136096
H	-0.064357	0.843822	-2.049835
H	-3.215059	1.660620	-0.101846
H	-4.209107	0.824578	-1.284101
H	-2.300234	0.673638	-2.838675
H	-2.267350	2.339558	-2.285722
H	-2.592250	-1.730294	1.323308
H	0.608101	-1.331555	-1.335778
H	-0.860447	-1.443831	-2.302146
H	-0.945271	2.298110	0.482019
H	-0.557166	3.114392	-1.010180
H	-0.396083	-1.078326	1.166807
H	-4.065909	0.895605	1.820223
H	-3.575527	-0.309004	2.995773
H	-2.356671	0.665406	2.183586
H	-5.032833	-1.905779	1.657989
H	-4.588809	-2.346952	0.014418
H	-5.317020	-0.775466	0.341117
H	-1.843824	-3.753404	-2.247156
H	0.875097	1.867832	2.006253
H	1.725321	2.537661	-2.132068
H	3.275759	1.882497	2.504314
H	4.125932	2.538490	-1.647105
H	-0.661137	-4.842032	1.576808

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	1.735516
O2	C6	1.403928
O2	H35	0.967715
N3	C12	1.446843
N3	N4	1.336345
N3	C17	1.332577
N4	C22	1.311000
N5	C22	1.344164
N5	C17	1.313607
C6	C7	1.570334
C6	C8	1.557376
C6	C12	1.537540
C7	C11	1.537826
C7	C9	1.529813
C7	H24	1.097973
C8	C13	1.538241
C8	C10	1.531198
C8	H25	1.095141
C9	C10	1.519726
C9	H26	1.092997
C9	H27	1.091397
C10	H28	1.094298
C10	H29	1.091505
C11	C15	1.527653
C11	C14	1.526593
C11	H30	1.095196
C12	H31	1.092049
C12	H32	1.089592
C13	C16	1.505284
C13	H34	1.094044
C13	H33	1.091018
C14	H36	1.092085
C14	H37	1.092068
C14	H38	1.089044
C15	H41	1.092788
C15	H40	1.092055
C15	H39	1.092029
C16	C19	1.393735
C16	C18	1.391434
C17	H42	1.078880
C18	C20	1.387254
C18	H43	1.081949
C19	C21	1.386807
C19	H44	1.084180
C20	C23	1.385396
C20	H45	1.081936
C21	C23	1.385342
C21	H46	1.081911
C22	H47	1.078815

Solvation input


CPCM Dielectric	-0.02380939Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16665182	Eh
Nuclear Repulsion	2136.83188583	Eh
Electronic Energy	-3536.99853765	Eh
One Electron Energy	-6158.10171719	Eh
Two Electron Energy	2621.10317953	Eh
Potential Energy	-2795.40612267	Eh
Kinetic Energy	1395.23947084	Eh
Virial Ratio	2.00353142
Dispersion correction	-0.027442183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.63937	41.15756	-1.48181
y	-1.79784	2.21956	0.42172
z	-3.25302	1.64158	-1.61144
μ [Debye]			5.66676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16665182	Eh
Final Single Point Energy	-1400.19409401
CPCM Dielectric	-0.02380939	Eh
Nuclear Repulsion	2136.83188583	Eh
Dispersion correction	-0.027442183	Eh

Report data

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