ipconazole_RSR_CONF63_water

Title:	ipconazole_RSR_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208048
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_CONF63_water
Cl	5.079845	4.608679	-0.171923
O	-0.612507	-1.736256	1.282368
N	-1.566789	-3.369693	-0.961066
N	-1.583719	-4.185926	0.099996
N	-3.274267	-4.677281	-1.283113
C	-0.800136	-1.196985	-0.005733
C	-2.171924	-0.455539	-0.233648
C	0.295861	-0.133516	-0.274051
C	-1.780290	0.935533	-0.767401
C	-0.363441	0.782255	-1.299303
C	-3.139535	-0.391319	0.958522
C	-0.599378	-2.302009	-1.061340
C	0.722743	0.617857	0.997960
C	-4.285560	0.577022	0.662007
C	-3.753808	-1.745431	1.307152
C	1.803164	1.622725	0.717630
C	-2.583594	-3.669537	-1.766278
C	1.529499	2.985466	0.645991
C	3.115668	1.205647	0.502489
C	2.527174	3.911224	0.372081
C	4.126686	2.112695	0.227087
C	-2.624976	-4.945342	-0.138306
C	3.820986	3.463740	0.164564
H	-2.714179	-0.971290	-1.036996
H	1.190435	-0.614082	-0.685437
H	-1.787328	1.669193	0.043711
H	-2.477635	1.301721	-1.521110
H	-0.370565	0.308931	-2.284143
H	0.153473	1.734992	-1.420387
H	-2.596703	-0.013360	1.831927
H	0.395043	-2.737755	-0.958129
H	-0.676311	-1.893801	-2.067136
H	1.093926	-0.098789	1.730875
H	-0.130355	1.120459	1.459739
H	-0.992004	-2.625121	1.319589
H	-3.947178	1.598738	0.493058
H	-4.845499	0.261743	-0.222378
H	-4.987118	0.606095	1.497568
H	-4.279308	-2.164590	0.445212
H	-4.487150	-1.637409	2.108779
H	-3.031266	-2.482818	1.646250
H	-2.771566	-3.150149	-2.692438
H	0.519396	3.340267	0.812006
H	3.361821	0.151677	0.556472
H	2.293298	4.966167	0.324775
H	5.139716	1.768507	0.068593
H	-2.918990	-5.728284	0.542652

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	1.734599
O2	C6	1.408979
O2	H35	0.967204
N3	C12	1.444260
N3	N4	1.338796
N3	C17	1.331227
N4	C22	1.310617
N5	C22	1.343138
N5	C17	1.313783
C6	C7	1.575909
C6	C8	1.550539
C6	C12	1.541327
C7	C9	1.540568
C7	C11	1.536771
C7	H24	1.097911
C8	C13	1.537791
C8	C10	1.524617
C8	H25	1.095648
C9	C10	1.521143
C9	H26	1.093713
C9	H27	1.090166
C10	H28	1.092701
C10	H29	1.090674
C11	C14	1.529372
C11	C15	1.527250
C11	H30	1.095608
C12	H31	1.090596
C12	H32	1.088199
C13	C16	1.501884
C13	H34	1.092531
C13	H33	1.090194
C14	H37	1.093192
C14	H38	1.091417
C14	H36	1.089472
C15	H39	1.093062
C15	H40	1.091817
C15	H41	1.086643
C16	C19	1.393882
C16	C18	1.391793
C17	H42	1.078364
C18	C20	1.388312
C18	H43	1.083399
C19	C21	1.385908
C19	H44	1.083678
C20	C23	1.384650
C20	H45	1.081592
C21	C23	1.386609
C21	H46	1.081580
C22	H47	1.078493

Solvation input


CPCM Dielectric	-0.02976785Eh
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	-1400.15852958	Eh
Nuclear Repulsion	2096.51950399	Eh
Electronic Energy	-3496.67803357	Eh
One Electron Energy	-6076.97444511	Eh
Two Electron Energy	2580.29641153	Eh
Potential Energy	-2795.40942013	Eh
Kinetic Energy	1395.25089055	Eh
Virial Ratio	2.00351739
Dispersion correction	-0.027286944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.02230	33.58651	-0.43579
y	-11.20694	11.36969	0.16275
z	2.20168	-3.32418	-1.12250
μ [Debye]			3.08847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15852958	Eh
Final Single Point Energy	-1400.18581652
CPCM Dielectric	-0.02976785	Eh
Nuclear Repulsion	2096.51950399	Eh
Dispersion correction	-0.027286944	Eh

Report data

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