ipconazole_RSR_CONF315_water

Title:	ipconazole_RSR_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208065
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_CONF315_water
Cl	4.968140	4.653808	-0.612063
O	-1.215236	-1.211265	1.549604
N	-1.237138	-3.451616	-0.277759
N	-2.048751	-3.804229	-1.280119
N	-2.509485	-5.007788	0.555190
C	-0.936978	-1.031488	0.177167
C	-2.244521	-0.620303	-0.568691
C	0.040760	0.145778	-0.061469
C	-2.013271	0.833513	-1.033365
C	-0.876008	1.357695	-0.168000
C	-3.559389	-0.836519	0.207119
C	-0.337499	-2.326091	-0.387290
C	1.163934	0.264006	0.969262
C	-3.867621	0.228982	1.257183
C	-4.721235	-0.932099	-0.778615
C	2.135130	1.349889	0.604766
C	-1.532418	-4.168413	0.806379
C	3.161106	1.112650	-0.306569
C	2.008157	2.631529	1.132833
C	4.036410	2.119168	-0.685950
C	2.871784	3.653015	0.765578
C	-2.787455	-4.734701	-0.733106
C	3.880951	3.385817	-0.145146
H	-2.319985	-1.252065	-1.456694
H	0.500991	-0.008014	-1.046277
H	-2.912507	1.448500	-0.979143
H	-1.698587	0.841530	-2.079544
H	-0.379541	2.228978	-0.597193
H	-1.239056	1.644666	0.823924
H	-3.497699	-1.802224	0.717996
H	0.587687	-2.581801	0.135348
H	-0.087296	-2.207557	-1.439495
H	1.703033	-0.685432	1.047289
H	0.744596	0.476088	1.955543
H	-0.401834	-1.457631	2.004523
H	-4.093727	1.194729	0.800051
H	-4.749202	-0.057021	1.834666
H	-3.051559	0.378083	1.960889
H	-5.669469	-1.075298	-0.256620
H	-4.592287	-1.773180	-1.462607
H	-4.816715	-0.024417	-1.379963
H	-1.003419	-4.070968	1.740360
H	3.287575	0.123139	-0.729526
H	1.221595	2.842465	1.847123
H	4.829159	1.914404	-1.392639
H	2.755970	4.642092	1.187402
H	-3.552499	-5.248473	-1.293859

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	1.734299
O2	C6	1.411854
O2	H35	0.963987
N3	C12	1.445045
N3	N4	1.337078
N3	C17	1.332795
N4	C22	1.307932
N5	C22	1.345938
N5	C17	1.312367
C6	C7	1.560463
C6	C8	1.548830
C6	C12	1.534270
C7	C9	1.543690
C7	C11	1.541917
C7	H24	1.092414
C8	C13	1.529021
C8	C10	1.523337
C8	H25	1.097867
C9	C10	1.522166
C9	H27	1.092511
C9	H26	1.090768
C10	H29	1.094564
C10	H28	1.090789
C11	C14	1.527394
C11	C15	1.526661
C11	H30	1.094252
C12	H31	1.092935
C12	H32	1.088020
C13	C16	1.501739
C13	H33	1.094600
C13	H34	1.092508
C14	H36	1.092136
C14	H37	1.092002
C14	H38	1.087838
C15	H41	1.092988
C15	H39	1.091848
C15	H40	1.091737
C16	C18	1.392638
C16	C19	1.391969
C17	H42	1.077801
C18	C20	1.386782
C18	H43	1.083522
C19	C21	1.387141
C19	H44	1.083228
C20	C23	1.386014
C20	H45	1.081568
C21	C23	1.385363
C21	H46	1.081490
C22	H47	1.078748

Solvation input


CPCM Dielectric	-0.03496753Eh
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	-1400.15782471	Eh
Nuclear Repulsion	2091.91402954	Eh
Electronic Energy	-3492.07185425	Eh
One Electron Energy	-6067.60930576	Eh
Two Electron Energy	2575.53745152	Eh
Potential Energy	-2795.42958179	Eh
Kinetic Energy	1395.27175709	Eh
Virial Ratio	2.00350188
Dispersion correction	-0.027085106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.64128	34.87237	1.23109
y	-10.46755	10.79462	0.32707
z	2.42913	-2.08556	0.34357
μ [Debye]			3.35343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15782471	Eh
Final Single Point Energy	-1400.18490981
CPCM Dielectric	-0.03496753	Eh
Nuclear Repulsion	2091.91402954	Eh
Dispersion correction	-0.027085106	Eh

Report data

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