ipconazole_RRS_CONF52_water

Title:	ipconazole_RRS_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208294
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_RRS_CONF52_water
Cl	5.218126	3.621266	-0.120358
O	-1.647560	-1.096527	1.831745
N	-1.164996	-2.736324	-0.556294
N	-0.466804	-2.952055	-1.675722
N	0.139806	-4.413756	-0.087564
C	-1.837334	-0.561137	0.539123
C	-2.955311	0.511384	0.455215
C	-0.600617	0.293157	0.207180
C	-2.559204	1.355780	-0.771436
C	-1.048703	1.137201	-0.982810
C	-4.420915	0.059534	0.426622
C	-2.150877	-1.680268	-0.468762
C	0.745331	-0.410701	0.029992
C	-4.811342	-0.834306	1.602203
C	-5.334167	1.284062	0.407593
C	1.874437	0.581058	-0.009543
C	-0.794174	-3.615197	0.375255
C	2.396529	1.027409	-1.220336
C	2.407092	1.103103	1.166933
C	3.420208	1.962972	-1.266275
C	3.431933	2.037049	1.144032
C	0.300746	-3.958706	-1.343230
C	3.930999	2.459572	-0.078260
H	-2.826095	1.126177	1.355961
H	-0.498272	0.963334	1.071294
H	-2.797997	2.407148	-0.615535
H	-3.124737	1.039189	-1.651316
H	-0.857573	0.607871	-1.920597
H	-0.497316	2.075607	-1.041182
H	-4.600406	-0.495925	-0.501709
H	-2.265976	-1.280935	-1.474918
H	-3.104688	-2.144284	-0.212375
H	0.756079	-0.990244	-0.893105
H	0.910202	-1.110413	0.853650
H	-2.465564	-1.496137	2.143809
H	-5.885916	-1.023636	1.596977
H	-4.339482	-1.819344	1.576009
H	-4.569659	-0.366204	2.559411
H	-5.151498	1.924537	-0.455565
H	-5.194016	1.889192	1.306970
H	-6.383120	0.984753	0.373285
H	-1.232474	-3.661002	1.358141
H	2.003084	0.638305	-2.151669
H	2.023143	0.772149	2.124619
H	3.813173	2.294442	-2.217863
H	3.837685	2.424716	2.068713
H	1.002688	-4.387236	-2.041623

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	1.734359
O2	C6	1.411924
O2	H35	0.962394
N3	C12	1.447369
N3	N4	1.336836
N3	C17	1.333308
N4	C22	1.308828
N5	C22	1.345239
N5	C17	1.313094
C6	C7	1.551520
C6	C8	1.539309
C6	C12	1.538374
C7	C9	1.540967
C7	C11	1.533943
C7	H24	1.098185
C8	C13	1.529179
C8	C10	1.526194
C8	H25	1.098319
C9	C10	1.540801
C9	H27	1.092816
C9	H26	1.089358
C10	H28	1.093693
C10	H29	1.089973
C11	C15	1.527698
C11	C14	1.527539
C11	H30	1.096608
C12	H32	1.091238
C12	H31	1.088607
C13	C16	1.503339
C13	H34	1.093248
C13	H33	1.089997
C14	H38	1.092601
C14	H37	1.092537
C14	H36	1.091138
C15	H40	1.093025
C15	H41	1.091359
C15	H39	1.090238
C16	C19	1.392964
C16	C18	1.392059
C17	H42	1.077158
C18	C20	1.387554
C18	H43	1.083320
C19	C21	1.386751
C19	H44	1.083564
C20	C23	1.385243
C20	H45	1.081579
C21	C23	1.386214
C21	H46	1.081645
C22	H47	1.078941

Solvation input


CPCM Dielectric	-0.03208857Eh
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	-1400.15766363	Eh
Nuclear Repulsion	2108.46739317	Eh
Electronic Energy	-3508.62505680	Eh
One Electron Energy	-6100.97737576	Eh
Two Electron Energy	2592.35231896	Eh
Potential Energy	-2795.40415188	Eh
Kinetic Energy	1395.24648824	Eh
Virial Ratio	2.00351993
Dispersion correction	-0.026941482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.91041	42.87473	-3.03567
y	-4.75920	5.22777	0.46858
z	3.29350	-3.01142	0.28208
μ [Debye]			7.84030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15766363	Eh
Final Single Point Energy	-1400.18460512
CPCM Dielectric	-0.03208857	Eh
Nuclear Repulsion	2108.46739317	Eh
Dispersion correction	-0.026941482	Eh

Report data

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