ipconazole_RSR_CONF160_water

Title:	ipconazole_RSR_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208095
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_CONF160_water
Cl	5.337897	3.172315	-0.527827
O	-1.817717	-1.260273	1.390618
N	-0.830636	-2.795234	-0.796176
N	0.283843	-2.654899	-1.523222
N	0.567883	-4.239384	0.038006
C	-1.918332	-0.743988	0.081189
C	-3.167314	0.177170	-0.109430
C	-0.674564	0.164043	-0.192976
C	-2.602107	1.591464	0.015419
C	-1.262725	1.487483	-0.691107
C	-4.376859	-0.103104	0.793000
C	-1.957978	-1.902367	-0.931996
C	0.242141	0.357438	1.025145
C	-5.438749	0.979853	0.611740
C	-5.020228	-1.465667	0.532891
C	1.512233	1.069136	0.650977
C	-0.638457	-3.732701	0.131289
C	1.749856	2.387101	1.027880
C	2.488986	0.416232	-0.100373
C	2.921079	3.042794	0.671620
C	3.664065	1.051879	-0.467365
C	1.085975	-3.537909	-0.986084
C	3.869480	2.366660	-0.076308
H	-3.505503	0.055882	-1.148240
H	-0.063429	-0.284581	-0.978395
H	-2.466686	1.857436	1.069371
H	-3.251086	2.346870	-0.427676
H	-1.425725	1.443338	-1.771230
H	-0.604488	2.338250	-0.508111
H	-4.050622	-0.062563	1.838452
H	-1.955397	-1.515086	-1.949311
H	-2.868315	-2.492221	-0.820231
H	0.505404	-0.612833	1.449693
H	-0.271384	0.916039	1.811470
H	-2.629388	-1.727530	1.615163
H	-6.317574	0.761349	1.220677
H	-5.079549	1.965470	0.906508
H	-5.766345	1.040563	-0.428969
H	-5.899860	-1.599253	1.164276
H	-4.368050	-2.317316	0.737319
H	-5.345308	-1.551623	-0.506636
H	-1.401348	-4.035810	0.829754
H	1.013436	2.919724	1.617067
H	2.335173	-0.612764	-0.406249
H	3.086525	4.066849	0.977829
H	4.410422	0.526266	-1.047391
H	2.086920	-3.688816	-1.359192

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	1.734704
O2	C6	1.411126
O2	H35	0.963099
N3	C12	1.444492
N3	N4	1.338041
N3	C17	1.332655
N4	C22	1.308296
N5	C22	1.345082
N5	C17	1.311749
C6	C8	1.564176
C6	C7	1.563593
C6	C12	1.539467
C7	C11	1.534905
C7	C9	1.528160
C7	H24	1.099186
C8	C13	1.536740
C8	C10	1.531523
C8	H25	1.091619
C9	C10	1.517872
C9	H26	1.095397
C9	H27	1.090021
C10	H28	1.093244
C10	H29	1.091132
C11	C15	1.529104
C11	C14	1.527502
C11	H30	1.095922
C12	H32	1.090474
C12	H31	1.088542
C13	C16	1.503213
C13	H34	1.092726
C13	H33	1.091318
C14	H38	1.092740
C14	H36	1.091275
C14	H37	1.089658
C15	H41	1.092557
C15	H40	1.091986
C15	H39	1.090983
C16	C19	1.394581
C16	C18	1.391241
C17	H42	1.077836
C18	C20	1.388747
C18	H43	1.083117
C19	C21	1.385475
C19	H44	1.084459
C20	C23	1.384203
C20	H45	1.081584
C21	C23	1.387000
C21	H46	1.081549
C22	H47	1.078830

Solvation input


CPCM Dielectric	-0.03189353Eh
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	-1400.15703840	Eh
Nuclear Repulsion	2115.26394152	Eh
Electronic Energy	-3515.42097992	Eh
One Electron Energy	-6114.84219503	Eh
Two Electron Energy	2599.42121510	Eh
Potential Energy	-2795.42119318	Eh
Kinetic Energy	1395.26415477	Eh
Virial Ratio	2.00350678
Dispersion correction	-0.026986806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.43360	45.02816	-3.40544
y	-4.55224	4.79657	0.24433
z	4.40376	-4.32880	0.07497
μ [Debye]			8.68029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1570384	Eh
Final Single Point Energy	-1400.18402521
CPCM Dielectric	-0.03189353	Eh
Nuclear Repulsion	2115.26394152	Eh
Dispersion correction	-0.026986806	Eh

Report data

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