ipconazole_RSR_CONF114_water

Title:	ipconazole_RSR_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436511
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_RSR_CONF114_water
Cl	5.047641	3.352341	-0.577084
O	-2.084027	-1.435708	1.381921
N	-0.605354	-2.920851	-0.547818
N	0.487619	-2.738421	-1.295606
N	0.935195	-4.118699	0.413688
C	-1.997359	-0.946781	0.060018
C	-3.283649	-0.198932	-0.434440
C	-0.815205	0.049913	-0.157172
C	-2.756066	1.081247	-1.098835
C	-1.467294	1.414797	-0.359159
C	-4.371632	0.037439	0.630659
C	-1.833950	-2.201298	-0.800946
C	0.260415	0.022715	0.930642
C	-4.065376	1.125848	1.657825
C	-5.698046	0.359670	-0.053705
C	1.450896	0.862754	0.562068
C	-0.319935	-3.737274	0.466370
C	2.379356	0.398125	-0.367837
C	1.655988	2.119672	1.122043
C	3.483372	1.154926	-0.726345
C	2.755229	2.894345	0.776643
C	1.379684	-3.471912	-0.679767
C	3.662660	2.401338	-0.145706
H	-3.763203	-0.825702	-1.194267
H	-0.335718	-0.218233	-1.104538
H	-3.481027	1.897330	-1.090587
H	-2.526081	0.883776	-2.149180
H	-0.827979	2.101903	-0.914953
H	-1.678519	1.888205	0.604039
H	-4.511195	-0.903604	1.170287
H	-1.843677	-1.937226	-1.856595
H	-2.668681	-2.881863	-0.625834
H	0.593535	-1.001531	1.113524
H	-0.149894	0.388772	1.875866
H	-2.091703	-0.702685	2.004782
H	-4.869318	1.179177	2.393843
H	-3.143617	0.966079	2.220878
H	-3.991225	2.111628	1.194434
H	-5.641963	1.285763	-0.630181
H	-6.496305	0.483600	0.680224
H	-5.999531	-0.436509	-0.736579
H	-1.047706	-4.044761	1.199071
H	2.242221	-0.576998	-0.820526
H	0.951703	2.506839	1.848200
H	4.196391	0.772965	-1.444280
H	2.899676	3.866622	1.227820
H	2.392099	-3.553555	-1.043295

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	1.734551
O2	H35	0.961945
O2	C6	1.412087
N3	C17	1.332887
N3	N4	1.336809
N3	C12	1.446125
N4	C22	1.308834
N5	C17	1.312864
N5	C22	1.345937
C6	C7	1.567899
C6	C12	1.530286
C6	C8	1.561428
C7	C11	1.540784
C7	H24	1.095513
C7	C9	1.535781
C8	C13	1.530045
C8	H25	1.095131
C8	C10	1.526082
C9	C10	1.522928
C9	H27	1.093212
C9	H26	1.091617
C10	H29	1.093838
C10	H28	1.090754
C11	C15	1.526945
C11	H30	1.093727
C11	C14	1.527579
C12	H32	1.091150
C12	H31	1.088220
C13	H34	1.093526
C13	H33	1.092472
C13	C16	1.502916
C14	H38	1.091784
C14	H37	1.091877
C14	H36	1.091279
C15	H39	1.092299
C15	H40	1.091434
C15	H41	1.091380
C16	C19	1.391214
C16	C18	1.393787
C17	H42	1.077520
C18	C20	1.385686
C18	H43	1.083789
C19	C21	1.388434
C19	H44	1.083153
C20	C23	1.386661
C20	H45	1.081536
C21	C23	1.384635
C21	H46	1.081549
C22	H47	1.078797

Solvation input


CPCM Dielectric	-0.02929249Eh
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	-1400.15711639	Eh
Nuclear Repulsion	2128.16624388	Eh
Electronic Energy	-3528.32336027	Eh
One Electron Energy	-6140.42477771	Eh
Two Electron Energy	2612.10141744	Eh
Potential Energy	-2795.41534174	Eh
Kinetic Energy	1395.25822535	Eh
Virial Ratio	2.00351110
Dispersion correction	-0.027802656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.00037	43.27036	-2.73001
y	-1.69277	2.45402	0.76126
z	4.32830	-4.12541	0.20289
μ [Debye]			7.22230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15711639	Eh
Final Single Point Energy	-1400.18491904
CPCM Dielectric	-0.02929249	Eh
Nuclear Repulsion	2128.16624388	Eh
Dispersion correction	-0.027802656	Eh

Report data

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