ipconazole_RSR_CONF238_water

Title:	ipconazole_RSR_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436494
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF238_water
Cl	5.431255	2.852449	-1.271184
O	-2.438210	0.394024	1.866851
N	-0.914515	-2.729763	0.632444
N	0.414164	-2.778030	0.497741
N	-0.557104	-4.330171	-0.798220
C	-1.832897	-0.385631	0.854296
C	-2.775106	-0.445864	-0.367085
C	-0.581012	0.312878	0.294141
C	-2.346700	0.723369	-1.288770
C	-1.174996	1.410029	-0.582123
C	-4.280916	-0.555893	-0.062874
C	-1.571835	-1.766758	1.484420
C	0.414851	0.797312	1.347234
C	-4.983058	0.767209	0.238111
C	-4.991305	-1.246243	-1.225421
C	1.674505	1.320489	0.719126
C	-1.473633	-3.656748	-0.145749
C	2.652202	0.439302	0.261781
C	1.884096	2.684586	0.543538
C	3.808180	0.898912	-0.349516
C	3.033664	3.165567	-0.067654
C	0.576117	-3.748159	-0.365115
C	3.987923	2.264437	-0.509406
H	-2.508634	-1.368075	-0.893513
H	-0.064554	-0.399736	-0.357793
H	-3.156837	1.422735	-1.494039
H	-2.026119	0.332984	-2.255672
H	-0.449230	1.829778	-1.279427
H	-1.531187	2.232812	0.043785
H	-4.398265	-1.200668	0.815905
H	-2.520907	-2.204104	1.797970
H	-0.962745	-1.662219	2.383864
H	0.670608	-0.022451	2.024821
H	-0.035009	1.585875	1.956019
H	-1.833916	0.458131	2.614881
H	-4.464040	1.363472	0.984689
H	-5.091129	1.378921	-0.659766
H	-5.992116	0.577167	0.609631
H	-4.866209	-0.685025	-2.154940
H	-6.063610	-1.332210	-1.039382
H	-4.606031	-2.253780	-1.395386
H	-2.538944	-3.819552	-0.193476
H	2.509465	-0.627797	0.385491
H	1.141491	3.392645	0.890694
H	4.557868	0.199757	-0.694307
H	3.179131	4.229891	-0.192949
H	1.557727	-4.051142	-0.693748

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	1.734725
O2	H35	0.963758
O2	C6	1.414049
N3	N4	1.336362
N3	C12	1.444061
N3	C17	1.333229
N4	C22	1.308396
N5	C22	1.345551
N5	C17	1.311199
C6	C7	1.543748
C6	C12	1.540364
C6	C8	1.539125
C7	C9	1.549239
C7	H24	1.094809
C7	C11	1.540167
C8	C10	1.524597
C8	H25	1.095247
C8	C13	1.528210
C9	C10	1.530929
C9	H27	1.090904
C9	H26	1.089757
C10	H28	1.090485
C10	H29	1.093437
C11	H30	1.096247
C11	C15	1.527335
C11	C14	1.527807
C12	H31	1.091019
C12	H32	1.091292
C13	H34	1.093080
C13	C16	1.501653
C13	H33	1.093868
C14	H36	1.087331
C14	H38	1.091944
C14	H37	1.091812
C15	H39	1.092987
C15	H40	1.091714
C15	H41	1.091996
C16	C18	1.393394
C16	C19	1.391230
C17	H42	1.078736
C18	C20	1.386077
C18	H43	1.083687
C19	C21	1.387950
C19	H44	1.083202
C20	C23	1.386554
C20	H45	1.081541
C21	H46	1.081501
C21	C23	1.384843
C22	H47	1.078590

Solvation input


CPCM Dielectric	-0.02982104Eh
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	-1400.15697177	Eh
Nuclear Repulsion	2114.06861936	Eh
Electronic Energy	-3514.22559113	Eh
One Electron Energy	-6112.14774321	Eh
Two Electron Energy	2597.92215208	Eh
Potential Energy	-2795.42404822	Eh
Kinetic Energy	1395.26707645	Eh
Virial Ratio	2.00350463
Dispersion correction	-0.027182994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.57881	43.09862	-1.48019
y	-4.76477	4.90476	0.13999
z	2.86338	-1.56623	1.29714
μ [Debye]			5.01523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15697177	Eh
Final Single Point Energy	-1400.18415476
CPCM Dielectric	-0.02982104	Eh
Nuclear Repulsion	2114.06861936	Eh
Dispersion correction	-0.027182994	Eh

Report data

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