ipconazole_RRS_CONF15_water

Title:	ipconazole_RRS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436622
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_RRS_CONF15_water
Cl	5.010600	1.269233	1.717766
O	-0.842626	0.079463	1.144639
N	-0.564996	-2.052505	-0.766083
N	-0.081597	-2.387433	-1.966756
N	1.143086	-3.336001	-0.345599
C	-1.656019	0.113128	-0.008298
C	-3.071066	0.635168	0.348674
C	-1.214724	1.199775	-1.012431
C	-3.642371	1.079852	-1.011956
C	-2.431427	1.366330	-1.918559
C	-4.031071	-0.257986	1.143420
C	-1.794647	-1.300040	-0.609113
C	0.099556	1.041854	-1.774901
C	-3.452215	-0.756142	2.464467
C	-5.327683	0.502789	1.415507
C	1.331249	1.093955	-0.907478
C	0.173115	-2.628359	0.184883
C	2.241004	0.041476	-0.874727
C	1.598008	2.211521	-0.113561
C	3.372678	0.082550	-0.070964
C	2.723735	2.274741	0.690608
C	0.940175	-3.147292	-1.661832
C	3.602864	1.201746	0.708737
H	-2.893709	1.531785	0.956774
H	-1.134171	2.113531	-0.410719
H	-4.278913	1.956776	-0.901065
H	-4.271113	0.293448	-1.437306
H	-2.388036	0.664607	-2.755691
H	-2.459869	2.364601	-2.355675
H	-4.294036	-1.129662	0.532286
H	-2.268300	-1.271823	-1.588474
H	-2.440697	-1.900687	0.029284
H	0.149380	1.865492	-2.494033
H	0.097709	0.126652	-2.368886
H	0.083413	0.108820	0.879327
H	-2.586682	-1.404326	2.334381
H	-3.145953	0.077300	3.100564
H	-4.202903	-1.328112	3.013151
H	-5.840581	0.793845	0.498424
H	-5.135045	1.411665	1.991222
H	-6.022158	-0.110029	1.992691
H	-0.040187	-2.535370	1.237427
H	2.080384	-0.826532	-1.500204
H	0.920767	3.056741	-0.122261
H	4.062357	-0.750292	-0.061564
H	2.912215	3.152187	1.293912
H	1.561707	-3.588607	-2.425044

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	1.733325
O2	H35	0.963743
O2	C6	1.411384
N3	C17	1.334448
N3	N4	1.336962
N3	C12	1.450133
N4	C22	1.309344
N5	C17	1.312636
N5	C22	1.345085
C6	C12	1.541830
C6	C7	1.549940
C6	C8	1.543964
C7	H24	1.097799
C7	C9	1.541249
C7	C11	1.533282
C8	H25	1.097040
C8	C10	1.526163
C8	C13	1.527623
C9	H27	1.093010
C9	H26	1.089256
C9	C10	1.539605
C10	H28	1.093201
C10	H29	1.090149
C11	C14	1.525909
C11	H30	1.096565
C11	C15	1.527748
C12	H31	1.088252
C12	H32	1.088902
C13	H33	1.094538
C13	H34	1.091062
C13	C16	1.507383
C14	H37	1.092264
C14	H36	1.089134
C14	H38	1.091667
C15	H40	1.092983
C15	H39	1.090330
C15	H41	1.091322
C16	C19	1.396574
C16	C18	1.391560
C17	H42	1.077958
C18	C20	1.388671
C18	H43	1.081877
C19	C21	1.384899
C19	H44	1.083110
C20	C23	1.383300
C20	H45	1.081375
C21	H46	1.081394
C21	C23	1.387269
C22	H47	1.078681

Solvation input


CPCM Dielectric	-0.02631841Eh
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	-1400.15470303	Eh
Nuclear Repulsion	2183.15612095	Eh
Electronic Energy	-3583.31082398	Eh
One Electron Energy	-6250.20797927	Eh
Two Electron Energy	2666.89715529	Eh
Potential Energy	-2795.40792902	Eh
Kinetic Energy	1395.25322600	Eh
Virial Ratio	2.00351297
Dispersion correction	-0.029206014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.87089	43.81997	-2.05093
y	2.69039	-1.60864	1.08176
z	-2.79453	2.06090	-0.73363
μ [Debye]			6.18169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15470303	Eh
Final Single Point Energy	-1400.18390904
CPCM Dielectric	-0.02631841	Eh
Nuclear Repulsion	2183.15612095	Eh
Dispersion correction	-0.029206014	Eh

Report data

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