ipconazole_RRR_CONF59_water

Title:	ipconazole_RRR_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208366
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_RRR_CONF59_water
Cl	6.201959	0.910300	-0.255562
O	-2.285263	-0.912352	-1.372332
N	-2.745532	1.522102	0.182659
N	-2.935280	1.751384	-1.122018
N	-2.611304	3.681461	-0.039290
C	-1.854107	-0.836742	-0.030747
C	-2.077777	-2.202464	0.706021
C	-0.318996	-0.602093	0.059532
C	-0.682135	-2.742377	1.021447
C	0.141464	-1.479490	1.218986
C	-3.060506	-3.184473	0.055005
C	-2.717335	0.181283	0.736038
C	0.190764	0.840418	0.120196
C	-2.487764	-3.967799	-1.123407
C	-3.586691	-4.161592	1.105237
C	1.690659	0.891391	0.031410
C	-2.551548	2.679425	0.808617
C	2.478148	1.054818	1.166841
C	2.330634	0.736983	-1.196156
C	3.864001	1.062119	1.090205
C	3.713471	0.741621	-1.295235
C	-2.839790	3.056200	-1.205470
C	4.469821	0.903125	-0.144840
H	-2.517740	-1.944337	1.677480
H	0.084626	-1.051504	-0.856234
H	-0.273849	-3.309793	0.181250
H	-0.680054	-3.402507	1.889645
H	-0.095136	-1.006963	2.179006
H	1.216716	-1.660989	1.205712
H	-3.915634	-2.604024	-0.306978
H	-2.369391	0.277875	1.763395
H	-3.742398	-0.194801	0.777101
H	-0.123790	1.313480	1.053190
H	-0.228269	1.424837	-0.702993
H	-2.442084	-0.011132	-1.696171
H	-1.747909	-4.700801	-0.795151
H	-3.281226	-4.523890	-1.626716
H	-2.013782	-3.329039	-1.866100
H	-2.779603	-4.764092	1.528756
H	-4.313180	-4.851737	0.672701
H	-4.077784	-3.641719	1.930003
H	-2.378941	2.747760	1.870865
H	2.007570	1.179546	2.134495
H	1.742639	0.613557	-2.097915
H	4.457539	1.191636	1.984964
H	4.190942	0.623954	-2.258488
H	-2.945754	3.570491	-2.147542

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	1.735688
O2	C6	1.411192
O2	H35	0.970393
N3	C12	1.450799
N3	N4	1.338192
N3	C17	1.329981
N4	C22	1.310964
N5	C22	1.342808
N5	C17	1.313999
C6	C7	1.567818
C6	C8	1.555563
C6	C12	1.539317
C7	C11	1.534249
C7	C9	1.529319
C7	H24	1.097237
C8	C13	1.531135
C8	C10	1.525183
C8	H25	1.097045
C9	C10	1.520599
C9	H26	1.092973
C9	H27	1.090662
C10	H28	1.095856
C10	H29	1.090543
C11	C15	1.527946
C11	C14	1.526528
C11	H30	1.095078
C12	H32	1.092648
C12	H31	1.088971
C13	C16	1.503385
C13	H34	1.093057
C13	H33	1.092341
C14	H36	1.091984
C14	H37	1.091851
C14	H38	1.088240
C15	H39	1.092596
C15	H41	1.091641
C15	H40	1.091409
C16	C19	1.392957
C16	C18	1.391420
C17	H42	1.078348
C18	C20	1.387990
C18	H43	1.083215
C19	C21	1.386390
C19	H44	1.083578
C20	C23	1.384786
C20	H45	1.081506
C21	C23	1.386203
C21	H46	1.081518
C22	H47	1.078528

Solvation input


CPCM Dielectric	-0.03073499Eh
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	-1400.15736678	Eh
Nuclear Repulsion	2104.62252358	Eh
Electronic Energy	-3504.77989036	Eh
One Electron Energy	-6093.21372953	Eh
Two Electron Energy	2588.43383917	Eh
Potential Energy	-2795.41827848	Eh
Kinetic Energy	1395.26091171	Eh
Virial Ratio	2.00350935
Dispersion correction	-0.026472095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.08022	32.11110	-0.96912
y	-27.66810	27.16129	-0.50682
z	6.45200	-4.73631	1.71569
μ [Debye]			5.17158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15736678	Eh
Final Single Point Energy	-1400.18383887
CPCM Dielectric	-0.03073499	Eh
Nuclear Repulsion	2104.62252358	Eh
Dispersion correction	-0.026472095	Eh

Report data

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