ipconazole_RSR_CONF9_water

Title:	ipconazole_RSR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208042
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_RSR_CONF9_water
Cl	5.153659	0.371899	0.828486
O	-1.342018	-0.297813	1.267798
N	-0.023655	-1.950568	-0.774865
N	0.798541	-1.925573	0.281153
N	1.963648	-2.263100	-1.600031
C	-1.844287	-0.402077	-0.042955
C	-3.399330	-0.342930	-0.047836
C	-1.388327	0.768326	-0.987311
C	-3.682933	0.194265	-1.451783
C	-2.681306	1.325796	-1.599348
C	-3.989267	0.515861	1.098035
C	-1.450154	-1.771641	-0.624926
C	-0.565601	1.875144	-0.321401
C	-5.332935	1.147622	0.742419
C	-4.172846	-0.326918	2.359272
C	0.860811	1.511896	-0.014310
C	0.687647	-2.140232	-1.884555
C	1.755151	1.259893	-1.052993
C	1.335528	1.427626	1.291365
C	3.074830	0.920782	-0.805618
C	2.653687	1.087848	1.561359
C	1.975188	-2.107284	-0.265136
C	3.511713	0.832008	0.506202
H	-3.814348	-1.352718	0.058975
H	-0.785674	0.352437	-1.802067
H	-4.717189	0.497788	-1.605184
H	-3.483473	-0.582058	-2.195916
H	-2.539666	1.653720	-2.629920
H	-3.019718	2.199077	-1.032203
H	-3.301235	1.335404	1.328828
H	-1.889624	-1.919949	-1.609706
H	-1.828407	-2.563964	0.023121
H	-1.069035	2.223257	0.582336
H	-0.559537	2.725232	-1.010426
H	-0.417014	-0.584396	1.269348
H	-5.747217	1.657577	1.614334
H	-5.257405	1.891316	-0.051524
H	-6.062338	0.396385	0.429596
H	-4.503098	0.289527	3.197848
H	-3.259382	-0.834309	2.660870
H	-4.937134	-1.091855	2.197342
H	0.239584	-2.199944	-2.863790
H	1.420857	1.328247	-2.081550
H	0.669116	1.630457	2.120557
H	3.750035	0.723139	-1.626890
H	3.000431	1.021361	2.583765
H	2.873864	-2.147770	0.329310

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	1.735383
O2	C6	1.407558
O2	H35	0.968382
N3	C12	1.445474
N3	N4	1.338583
N3	C17	1.331666
N4	C22	1.309942
N5	C22	1.344008
N5	C17	1.313099
C6	C8	1.571480
C6	C7	1.556175
C6	C12	1.539395
C7	C11	1.548731
C7	C9	1.529731
C7	H24	1.096960
C8	C10	1.535303
C8	C13	1.531457
C8	H25	1.095437
C9	C10	1.518353
C9	H27	1.093707
C9	H26	1.088735
C10	H29	1.094895
C10	H28	1.090722
C11	C15	1.527971
C11	C14	1.526771
C11	H30	1.094671
C12	H32	1.091245
C12	H31	1.088541
C13	C16	1.503631
C13	H34	1.094277
C13	H33	1.091499
C14	H38	1.092815
C14	H36	1.091751
C14	H37	1.090473
C15	H41	1.093383
C15	H39	1.091916
C15	H40	1.087577
C16	C18	1.393633
C16	C19	1.391849
C17	H42	1.078530
C18	C20	1.384826
C18	H43	1.083676
C19	C21	1.387764
C19	H44	1.082961
C20	C23	1.385503
C20	H45	1.081412
C21	C23	1.383842
C21	H46	1.081650
C22	H47	1.078250

Solvation input


CPCM Dielectric	-0.02764341Eh
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	-1400.15532393	Eh
Nuclear Repulsion	2223.16864073	Eh
Electronic Energy	-3623.32396466	Eh
One Electron Energy	-6330.89440329	Eh
Two Electron Energy	2707.57043863	Eh
Potential Energy	-2795.41456771	Eh
Kinetic Energy	1395.25924378	Eh
Virial Ratio	2.00350908
Dispersion correction	-0.030741611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.49199	47.20119	-2.29080
y	5.79458	-5.59115	0.20343
z	-1.32023	-0.11463	-1.43486
μ [Debye]			6.89010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15532393	Eh
Final Single Point Energy	-1400.18606554
CPCM Dielectric	-0.02764341	Eh
Nuclear Repulsion	2223.16864073	Eh
Dispersion correction	-0.030741611	Eh

Report data

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