ipconazole_RRS_CONF1_water

Title:	ipconazole_RRS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436623
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_CONF1_water
Cl	5.209791	0.570254	1.203509
O	-1.184503	0.414177	1.367989
N	-0.362290	-1.707251	-0.450021
N	0.444941	-1.693090	0.617799
N	1.417955	-2.794176	-1.067544
C	-1.817638	0.270297	0.116694
C	-3.312396	0.650188	0.282129
C	-1.352951	1.331226	-0.915962
C	-3.778432	1.006526	-1.134814
C	-2.522236	1.442552	-1.902128
C	-4.254812	-0.332630	0.989123
C	-1.711310	-1.176252	-0.393314
C	-0.046405	1.163751	-1.687916
C	-3.806879	-0.726269	2.393516
C	-5.660256	0.264410	1.058238
C	1.249676	1.047173	-0.930945
C	0.233899	-2.365633	-1.441715
C	2.296781	0.330717	-1.504990
C	1.477081	1.656893	0.300360
C	3.517987	0.184816	-0.867165
C	2.689980	1.517561	0.959232
C	1.501902	-2.340047	0.193672
C	3.698848	0.771402	0.373494
H	-3.298436	1.571898	0.879726
H	-1.300127	2.267366	-0.348714
H	-4.539945	1.785151	-1.118940
H	-4.238590	0.135916	-1.610184
H	-2.352065	0.791631	-2.763637
H	-2.602551	2.455995	-2.296129
H	-4.325545	-1.243754	0.382605
H	-2.126903	-1.267278	-1.396856
H	-2.289235	-1.840601	0.249168
H	0.028111	2.033808	-2.350461
H	-0.129567	0.311108	-2.367231
H	-0.359767	-0.095264	1.369777
H	-4.554354	-1.372374	2.857796
H	-2.861282	-1.264944	2.405042
H	-3.692137	0.152789	3.031062
H	-5.657338	1.214964	1.597726
H	-6.341177	-0.408592	1.582036
H	-6.083559	0.445747	0.070134
H	-0.228810	-2.522140	-2.403157
H	2.156390	-0.138829	-2.470861
H	0.703363	2.246610	0.772255
H	4.308719	-0.389319	-1.330496
H	2.840582	1.986765	1.922107
H	2.359200	-2.496595	0.828328

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	1.735608
O2	H35	0.969393
O2	C6	1.409716
N3	N4	1.338679
N3	C17	1.331302
N3	C12	1.450872
N4	C22	1.309811
N5	C17	1.313637
N5	C22	1.343111
C6	C8	1.551735
C6	C7	1.551125
C6	C12	1.537504
C7	H24	1.098575
C7	C9	1.533589
C7	C11	1.534249
C8	H25	1.095864
C8	C10	1.533670
C8	C13	1.526769
C9	H26	1.089225
C9	C10	1.535226
C9	H27	1.093473
C10	H29	1.090300
C10	H28	1.093094
C11	C15	1.528564
C11	C14	1.525751
C11	H30	1.096820
C12	H32	1.090018
C12	H31	1.090000
C13	H34	1.093337
C13	C16	1.505464
C13	H33	1.096138
C14	H38	1.091959
C14	H37	1.088328
C14	H36	1.091662
C15	H39	1.092982
C15	H41	1.090146
C15	H40	1.091306
C16	C19	1.392689
C16	C18	1.392575
C17	H42	1.078408
C18	C20	1.385443
C18	H43	1.083093
C19	C21	1.387317
C19	H44	1.081245
C20	H45	1.081464
C20	C23	1.384207
C21	C23	1.384795
C21	H46	1.081648
C22	H47	1.078079

Solvation input


CPCM Dielectric	-0.02931306Eh
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	-1400.15436668	Eh
Nuclear Repulsion	2213.41566668	Eh
Electronic Energy	-3613.57003335	Eh
One Electron Energy	-6311.25369390	Eh
Two Electron Energy	2697.68366055	Eh
Potential Energy	-2795.42182111	Eh
Kinetic Energy	1395.26745443	Eh
Virial Ratio	2.00350249
Dispersion correction	-0.030499796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.99154	46.66698	-2.32457
y	3.24098	-3.13900	0.10199
z	-3.95562	2.13193	-1.82369
μ [Debye]			7.51438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15436668	Eh
Final Single Point Energy	-1400.18486647
CPCM Dielectric	-0.02931306	Eh
Nuclear Repulsion	2213.41566668	Eh
Dispersion correction	-0.030499796	Eh

Report data

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