ipconazole_RRR_CONF257_water

Title:	ipconazole_RRR_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208384
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_RRR_CONF257_water
Cl	5.913560	1.750416	-0.439773
O	-2.352495	-0.917673	-1.507479
N	-2.567075	1.464146	0.187904
N	-1.892544	2.386025	0.883048
N	-2.623605	3.253129	-1.049567
C	-1.862900	-0.892015	-0.176149
C	-1.822794	-2.292831	0.459856
C	-0.367226	-0.576004	-0.349875
C	-0.778260	-3.013122	-0.402148
C	0.188426	-1.910837	-0.889181
C	-3.135713	-3.044912	0.729517
C	-2.682052	0.095507	0.652038
C	0.359621	-0.136089	0.929995
C	-4.037807	-3.291218	-0.479377
C	-2.822575	-4.374526	1.413878
C	1.753157	0.337723	0.625615
C	-2.991940	1.995952	-0.957983
C	1.950974	1.534047	-0.063508
C	2.873988	-0.401766	0.988420
C	3.221573	1.976366	-0.393359
C	4.156818	0.024639	0.669816
C	-1.952661	3.433498	0.101745
C	4.318058	1.210854	-0.024738
H	-1.380982	-2.145681	1.452668
H	-0.259142	0.224354	-1.088518
H	-1.247856	-3.513430	-1.250956
H	-0.261044	-3.785815	0.166212
H	1.204966	-2.083252	-0.532761
H	0.246406	-1.897190	-1.976958
H	-3.709505	-2.446936	1.446739
H	-2.383166	0.085001	1.698126
H	-3.737022	-0.186459	0.625997
H	0.404271	-0.956988	1.649053
H	-0.181035	0.678085	1.414377
H	-3.238394	-1.292558	-1.520873
H	-4.833510	-3.988739	-0.213035
H	-4.550300	-2.390237	-0.825466
H	-3.499816	-3.727535	-1.322396
H	-2.331744	-5.072579	0.732692
H	-3.737456	-4.853508	1.766164
H	-2.168787	-4.238883	2.277598
H	-3.576422	1.454530	-1.682566
H	1.097930	2.139500	-0.349041
H	2.752601	-1.330043	1.533145
H	3.352782	2.906057	-0.930026
H	5.014285	-0.567430	0.959358
H	-1.501140	4.371947	0.383058

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	1.734649
O2	C6	1.418732
O2	H35	0.962047
N3	C12	1.449763
N3	N4	1.337190
N3	C17	1.332811
N4	C22	1.308147
N5	C22	1.344700
N5	C17	1.313222
C6	C7	1.538959
C6	C8	1.538533
C6	C12	1.527123
C7	C11	1.536912
C7	C9	1.533923
C7	H24	1.096598
C8	C10	1.543172
C8	C13	1.536196
C8	H25	1.094463
C9	C10	1.544900
C9	H26	1.091469
C9	H27	1.089771
C10	H28	1.090924
C10	H29	1.089407
C11	C14	1.528354
C11	C15	1.527835
C11	H30	1.096002
C12	H32	1.092312
C12	H31	1.088000
C13	C16	1.503026
C13	H33	1.092206
C13	H34	1.090786
C14	H37	1.092792
C14	H36	1.091154
C14	H38	1.091095
C15	H39	1.091883
C15	H41	1.091719
C15	H40	1.091117
C16	C18	1.394709
C16	C19	1.390947
C17	H42	1.076930
C18	C20	1.385233
C18	H43	1.084337
C19	C21	1.388878
C19	H44	1.083124
C20	C23	1.387144
C20	H45	1.081459
C21	C23	1.384019
C21	H46	1.081494
C22	H47	1.078747

Solvation input


CPCM Dielectric	-0.03223044Eh
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	-1400.15527362	Eh
Nuclear Repulsion	2118.82449799	Eh
Electronic Energy	-3518.97977162	Eh
One Electron Energy	-6121.74136029	Eh
Two Electron Energy	2602.76158867	Eh
Potential Energy	-2795.42304348	Eh
Kinetic Energy	1395.26776985	Eh
Virial Ratio	2.00350291
Dispersion correction	-0.027277038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.79915	32.82541	-1.97374
y	-33.05173	30.48964	-2.56209
z	4.76606	-3.73158	1.03448
μ [Debye]			8.63094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15527362	Eh
Final Single Point Energy	-1400.18255066
CPCM Dielectric	-0.03223044	Eh
Nuclear Repulsion	2118.82449799	Eh
Dispersion correction	-0.027277038	Eh

Report data

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