ipconazole_RRS_CONF22_water

Title:	ipconazole_RRS_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208307
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_CONF22_water
Cl	5.015463	1.170681	1.679819
O	-0.818888	0.111049	1.144181
N	-0.505810	-1.989757	-0.706972
N	-0.142335	-2.420760	-1.920326
N	1.299017	-3.158885	-0.369573
C	-1.671279	0.142331	0.025312
C	-3.109230	0.647990	0.338276
C	-1.243087	1.189236	-1.026655
C	-3.672638	1.023712	-1.044021
C	-2.455277	1.292637	-1.948804
C	-4.054988	-0.233406	1.161275
C	-1.761165	-1.297646	-0.487823
C	0.075435	1.029164	-1.775715
C	-3.490328	-0.630633	2.522237
C	-5.386134	0.489398	1.361568
C	1.310335	1.074817	-0.916156
C	0.360352	-2.439325	0.200095
C	2.280132	0.084413	-1.012588
C	1.534764	2.120417	-0.020904
C	3.422514	0.103365	-0.224828
C	2.667395	2.159878	0.776060
C	0.944133	-3.104995	-1.665121
C	3.601855	1.140495	0.672665
H	-2.963543	1.574965	0.911145
H	-1.189049	2.135978	-0.471373
H	-4.326391	1.892672	-0.979615
H	-4.281543	0.207806	-1.441343
H	-2.387802	0.552674	-2.750655
H	-2.500377	2.268388	-2.432962
H	-4.268747	-1.147692	0.594991
H	-2.305266	-1.338752	-1.428972
H	-2.324829	-1.898840	0.225288
H	0.126229	1.849917	-2.499185
H	0.071521	0.113381	-2.368367
H	-0.663321	1.016117	1.435163
H	-3.255302	0.252069	3.121690
H	-4.224558	-1.216812	3.078106
H	-2.584708	-1.229561	2.451341
H	-5.893139	0.696795	0.419050
H	-5.239288	1.441988	1.876741
H	-6.065250	-0.111219	1.968981
H	0.265933	-2.245392	1.254725
H	2.151646	-0.724835	-1.719636
H	0.818698	2.928753	0.066274
H	4.156319	-0.685978	-0.313325
H	2.816572	2.977000	1.468578
H	1.498197	-3.593750	-2.450940

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	1.735960
O2	C6	1.406917
O2	H35	0.963338
N3	C12	1.450159
N3	N4	1.337948
N3	C17	1.332336
N4	C22	1.309091
N5	C22	1.344355
N5	C17	1.312776
C6	C7	1.556066
C6	C8	1.544666
C6	C12	1.531313
C7	C9	1.539266
C7	C11	1.532529
C7	H24	1.099403
C8	C10	1.526583
C8	C13	1.524865
C8	H25	1.098899
C9	C10	1.540429
C9	H27	1.092855
C9	H26	1.089327
C10	H28	1.093189
C10	H29	1.090199
C11	C15	1.527911
C11	C14	1.526056
C11	H30	1.096490
C12	H32	1.089807
C12	H31	1.087887
C13	C16	1.505292
C13	H33	1.095274
C13	H34	1.090830
C14	H36	1.092586
C14	H37	1.091645
C14	H38	1.088066
C15	H40	1.092884
C15	H41	1.091279
C15	H39	1.090141
C16	C19	1.394677
C16	C18	1.389498
C17	H42	1.076462
C18	C20	1.387790
C18	H43	1.082270
C19	C21	1.385483
C19	H44	1.083401
C20	C23	1.383219
C20	H45	1.081371
C21	C23	1.386740
C21	H46	1.081445
C22	H47	1.078601

Solvation input


CPCM Dielectric	-0.02951865Eh
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	-1400.15366388	Eh
Nuclear Repulsion	2188.02455989	Eh
Electronic Energy	-3588.17822377	Eh
One Electron Energy	-6260.28091697	Eh
Two Electron Energy	2672.10269320	Eh
Potential Energy	-2795.42471086	Eh
Kinetic Energy	1395.27104698	Eh
Virial Ratio	2.00349940
Dispersion correction	-0.029262389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.86946	44.14452	-2.72495
y	3.71461	-2.03758	1.67703
z	-2.18133	2.01167	-0.16966
μ [Debye]			8.14428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15366388	Eh
Final Single Point Energy	-1400.18292627
CPCM Dielectric	-0.02951865	Eh
Nuclear Repulsion	2188.02455989	Eh
Dispersion correction	-0.029262389	Eh

Report data

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