ipconazole_RSS_CONF66_water

Title:	ipconazole_RSS_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436435
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_RSS_CONF66_water
Cl	5.426998	-3.120117	0.267025
O	-1.703840	1.355191	-1.582757
N	-1.106744	2.869877	0.803915
N	-0.117360	2.826205	1.701756
N	0.183372	4.544737	0.291947
C	-1.818695	0.760782	-0.308425
C	-2.871188	-0.369903	-0.221940
C	-0.503407	0.033588	0.033775
C	-2.380739	-1.242736	0.950171
C	-0.910363	-0.860262	1.206177
C	-4.352365	0.016123	-0.108194
C	-2.129442	1.851156	0.734874
C	0.061460	-0.773757	-1.146157
C	-5.208593	-1.248004	-0.067500
C	-4.841152	0.908315	-1.247745
C	1.396994	-1.375065	-0.810377
C	-0.907002	3.889104	-0.029793
C	2.522586	-0.561602	-0.685004
C	1.551104	-2.741010	-0.595837
C	3.761548	-1.086152	-0.355082
C	2.784285	-3.288253	-0.266540
C	0.623862	3.846267	1.353421
C	3.880799	-2.452124	-0.147378
H	-2.768993	-0.942903	-1.152075
H	0.267589	0.745760	0.337946
H	-2.486207	-2.301222	0.713600
H	-2.984487	-1.067233	1.843720
H	-0.815273	-0.313349	2.145496
H	-0.263155	-1.732674	1.300331
H	-4.507745	0.549507	0.837237
H	-2.245510	1.437691	1.734964
H	-3.068482	2.350521	0.492567
H	0.178342	-0.122312	-2.013214
H	-0.629364	-1.567461	-1.441612
H	-2.569261	1.660473	-1.874437
H	-6.266385	-0.997750	0.028494
H	-4.951865	-1.896763	0.770335
H	-5.089123	-1.828546	-0.985646
H	-5.922735	1.040682	-1.190837
H	-4.621609	0.466869	-2.222913
H	-4.420886	1.916645	-1.227517
H	-1.581734	4.134204	-0.833634
H	2.438184	0.505664	-0.852711
H	0.696418	-3.399530	-0.691049
H	4.621589	-0.436897	-0.264460
H	2.881402	-4.353143	-0.104979
H	1.520978	4.100455	1.895764

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	1.734553
O2	H35	0.962927
O2	C6	1.410828
N3	C12	1.445154
N3	N4	1.336752
N3	C17	1.331837
N4	C22	1.308157
N5	C22	1.344849
N5	C17	1.312359
C6	C12	1.540763
C6	C7	1.547149
C6	C8	1.541394
C7	C11	1.534874
C7	H24	1.097235
C7	C9	1.541500
C8	C10	1.529414
C8	H25	1.092769
C8	C13	1.537244
C9	C10	1.540724
C9	H27	1.092585
C9	H26	1.089716
C10	H29	1.090342
C10	H28	1.091089
C11	H30	1.096577
C11	C14	1.527350
C11	C15	1.527578
C12	H32	1.090814
C12	H31	1.088396
C13	H34	1.092931
C13	C16	1.502655
C13	H33	1.090793
C14	H36	1.091222
C14	H37	1.090305
C14	H38	1.092838
C15	H41	1.092594
C15	H39	1.091138
C15	H40	1.092715
C16	C18	1.394417
C16	C19	1.391252
C17	H42	1.077728
C18	H43	1.083654
C18	C20	1.385290
C19	H44	1.083145
C19	C21	1.388757
C20	C23	1.386810
C20	H45	1.081395
C21	H46	1.081446
C21	C23	1.384072
C22	H47	1.078687

Solvation input


CPCM Dielectric	-0.03297458Eh
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	-1400.15833784	Eh
Nuclear Repulsion	2108.34181559	Eh
Electronic Energy	-3508.50015343	Eh
One Electron Energy	-6100.87452525	Eh
Two Electron Energy	2592.37437182	Eh
Potential Energy	-2795.42628270	Eh
Kinetic Energy	1395.26794486	Eh
Virial Ratio	2.00350498
Dispersion correction	-0.026473822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.98148	43.63326	-3.34822
y	2.58968	-3.24300	-0.65332
z	-2.95051	2.62611	-0.32440
μ [Debye]			8.71011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15833784	Eh
Final Single Point Energy	-1400.18481166
CPCM Dielectric	-0.03297458	Eh
Nuclear Repulsion	2108.34181559	Eh
Dispersion correction	-0.026473822	Eh

Report data

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