ipconazole_RSR_CONF167_water

Title:	ipconazole_RSR_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208091
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_CONF167_water
Cl	4.959802	4.698009	-0.452270
O	-1.057654	-1.412015	1.508044
N	-1.255861	-3.391567	-0.521141
N	-2.095717	-3.658277	-1.526439
N	-2.456072	-5.063290	0.183295
C	-0.945694	-1.024642	0.152901
C	-2.294232	-0.549904	-0.485584
C	0.006687	0.181907	-0.021840
C	-2.115377	0.961137	-0.752554
C	-0.922560	1.385028	0.095359
C	-3.568078	-0.918621	0.300611
C	-0.369729	-2.249486	-0.554789
C	1.217374	0.181567	0.910731
C	-3.905885	0.012156	1.466781
C	-4.760894	-0.967046	-0.650151
C	2.165565	1.301236	0.588968
C	-1.489894	-4.229140	0.488981
C	2.098526	2.516239	1.265237
C	3.115592	1.163073	-0.420126
C	2.949614	3.566086	0.952137
C	3.977083	2.199145	-0.748138
C	-2.791045	-4.661853	-1.057080
C	3.884928	3.396175	-0.055590
H	-2.385299	-1.054335	-1.450397
H	0.372111	0.157584	-1.056792
H	-3.013766	1.544471	-0.547673
H	-1.876513	1.124329	-1.805765
H	-0.463680	2.312909	-0.247539
H	-1.216638	1.545067	1.139519
H	-3.436366	-1.927013	0.704497
H	0.577093	-2.541914	-0.097582
H	-0.171580	-2.022000	-1.599789
H	1.745655	-0.771964	0.827617
H	0.892867	0.271252	1.949248
H	-1.364713	-0.668752	2.036311
H	-4.241108	0.990203	1.117071
H	-4.720101	-0.409805	2.057932
H	-3.082709	0.192127	2.159454
H	-4.621045	-1.725908	-1.422014
H	-4.913033	-0.006787	-1.149379
H	-5.683066	-1.205062	-0.116333
H	-0.929472	-4.215504	1.409284
H	1.371401	2.650965	2.056790
H	3.193956	0.227601	-0.961252
H	2.882933	4.500961	1.491862
H	4.711866	2.070209	-1.531277
H	-3.564575	-5.134173	-1.642072

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	1.734209
O2	C6	1.413862
O2	H35	0.962180
N3	C12	1.445929
N3	N4	1.336831
N3	C17	1.332909
N4	C22	1.308030
N5	C22	1.346064
N5	C17	1.312536
C6	C7	1.565757
C6	C8	1.547037
C6	C12	1.527352
C7	C9	1.544832
C7	C11	1.541667
C7	H24	1.092524
C8	C13	1.528219
C8	C10	1.524708
C8	H25	1.097840
C9	C10	1.523631
C9	H27	1.092218
C9	H26	1.090577
C10	H29	1.096524
C10	H28	1.090465
C11	C14	1.529840
C11	C15	1.526140
C11	H30	1.094224
C12	H31	1.091341
C12	H32	1.087675
C13	C16	1.502084
C13	H33	1.093257
C13	H34	1.091726
C14	H36	1.091443
C14	H37	1.091081
C14	H38	1.090781
C15	H40	1.092919
C15	H41	1.091794
C15	H39	1.091422
C16	C19	1.392807
C16	C18	1.392144
C17	H42	1.077597
C18	C20	1.387286
C18	H43	1.083244
C19	C21	1.386796
C19	H44	1.083543
C20	C23	1.385350
C20	H45	1.081546
C21	C23	1.386000
C21	H46	1.081590
C22	H47	1.078726

Solvation input


CPCM Dielectric	-0.03112243Eh
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	-1400.15746909	Eh
Nuclear Repulsion	2089.87526726	Eh
Electronic Energy	-3490.03273635	Eh
One Electron Energy	-6063.50572652	Eh
Two Electron Energy	2573.47299017	Eh
Potential Energy	-2795.42458657	Eh
Kinetic Energy	1395.26711748	Eh
Virial Ratio	2.00350496
Dispersion correction	-0.027163718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.94079	35.16719	0.22640
y	-10.06745	11.18237	1.11492
z	3.54142	-3.14452	0.39691
μ [Debye]			3.06267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15746909	Eh
Final Single Point Energy	-1400.18463281
CPCM Dielectric	-0.03112243	Eh
Nuclear Repulsion	2089.87526726	Eh
Dispersion correction	-0.027163718	Eh

Report data

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