ipconazole_RSR_CONF247_water

Title:	ipconazole_RSR_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208076
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_CONF247_water
Cl	5.206560	3.369855	-0.677142
O	-2.117976	-1.077351	1.517768
N	-0.730172	-2.725476	-0.559632
N	0.400872	-2.600710	-1.258793
N	0.631233	-4.178815	0.318216
C	-1.950485	-0.653714	0.179380
C	-3.180725	0.206418	-0.239219
C	-0.746726	0.313686	0.062688
C	-2.729292	1.681276	-0.102828
C	-1.330648	1.653358	0.496487
C	-4.508973	-0.080070	0.482217
C	-1.865613	-1.854713	-0.775163
C	0.502758	-0.056646	0.873967
C	-5.614672	0.794962	-0.109344
C	-4.964323	-1.535178	0.404692
C	1.680393	0.799960	0.501387
C	-0.574893	-3.662556	0.375802
C	2.035752	1.914454	1.254783
C	2.437230	0.501638	-0.629956
C	3.114824	2.712019	0.899892
C	3.519413	1.284405	-1.000847
C	1.181562	-3.488891	-0.696502
C	3.849274	2.387212	-0.228171
H	-3.358223	0.004643	-1.301843
H	-0.474411	0.373216	-0.997651
H	-3.408936	2.264328	0.518038
H	-2.715523	2.160019	-1.082148
H	-0.719012	2.499448	0.181730
H	-1.383753	1.688529	1.588140
H	-4.393920	0.191548	1.536877
H	-1.805926	-1.508058	-1.805037
H	-2.763922	-2.464273	-0.689737
H	0.787695	-1.099939	0.731671
H	0.296344	0.071150	1.939799
H	-1.288613	-1.439016	1.849432
H	-6.559689	0.622811	0.408488
H	-5.399414	1.860871	-0.036992
H	-5.773057	0.562519	-1.165386
H	-4.287958	-2.223456	0.907230
H	-5.072489	-1.860584	-0.633211
H	-5.942172	-1.648037	0.876728
H	-1.361520	-3.956986	1.052181
H	1.468500	2.168506	2.141732
H	2.182862	-0.362715	-1.232217
H	3.377150	3.571352	1.501724
H	4.098985	1.032029	-1.878257
H	2.191152	-3.649150	-1.040178

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	1.734759
O2	C6	1.413791
O2	H35	0.963663
N3	C12	1.447034
N3	N4	1.335535
N3	C17	1.333142
N4	C22	1.309394
N5	C22	1.344808
N5	C17	1.313232
C6	C7	1.558378
C6	C8	1.548714
C6	C12	1.536475
C7	C9	1.548419
C7	C11	1.538437
C7	H24	1.096079
C8	C13	1.535099
C8	C10	1.524424
C8	H25	1.096366
C9	C10	1.521895
C9	H27	1.090162
C9	H26	1.089651
C10	H29	1.093510
C10	H28	1.090431
C11	C14	1.529116
C11	C15	1.526661
C11	H30	1.095135
C12	H32	1.088954
C12	H31	1.088289
C13	C16	1.503135
C13	H34	1.093131
C13	H33	1.090824
C14	H38	1.092859
C14	H36	1.091258
C14	H37	1.089832
C15	H40	1.093084
C15	H41	1.091670
C15	H39	1.087998
C16	C19	1.393462
C16	C18	1.391396
C17	H42	1.078406
C18	C20	1.387968
C18	H43	1.083049
C19	C21	1.386147
C19	H44	1.083756
C20	C23	1.384717
C20	H45	1.081420
C21	C23	1.386369
C21	H46	1.081409
C22	H47	1.078456

Solvation input


CPCM Dielectric	-0.02828539Eh
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	-1400.15771705	Eh
Nuclear Repulsion	2117.58780737	Eh
Electronic Energy	-3517.74552442	Eh
One Electron Energy	-6119.01361302	Eh
Two Electron Energy	2601.26808860	Eh
Potential Energy	-2795.42845535	Eh
Kinetic Energy	1395.27073830	Eh
Virial Ratio	2.00350253
Dispersion correction	-0.027318300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.86360	44.99865	-1.86496
y	-5.85202	6.01524	0.16323
z	3.85258	-3.84938	0.00319
μ [Debye]			4.75848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15771705	Eh
Final Single Point Energy	-1400.18503535
CPCM Dielectric	-0.02828539	Eh
Nuclear Repulsion	2117.58780737	Eh
Dispersion correction	-0.027318300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License