ipconazole_RSR_CONF69_water

Title:	ipconazole_RSR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436471
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_CONF69_water
Cl	5.516535	1.003512	0.028715
O	-1.072516	0.394736	1.202628
N	-0.330451	-2.088528	-0.255454
N	-0.089971	-2.329093	1.037696
N	-0.715659	-4.213415	-0.001082
C	-1.317036	0.210192	-0.174533
C	-2.787640	-0.199240	-0.441374
C	-1.183224	1.582937	-0.899952
C	-3.527063	1.134548	-0.358795
C	-2.622375	2.105075	-1.106691
C	-3.416213	-1.335323	0.394833
C	-0.285689	-0.744844	-0.790779
C	-0.288102	2.610184	-0.198061
C	-3.962904	-0.905835	1.754556
C	-4.524120	-2.008298	-0.411991
C	1.161620	2.219329	-0.117232
C	-0.710311	-3.212991	-0.854169
C	1.951941	2.235199	-1.265233
C	1.754544	1.820527	1.077187
C	3.287172	1.862730	-1.234071
C	3.090328	1.448891	1.132078
C	-0.336036	-3.613154	1.137876
C	3.845744	1.469097	-0.028651
H	-2.818650	-0.519443	-1.492476
H	-0.744110	1.395792	-1.884644
H	-3.628065	1.446014	0.682943
H	-4.533803	1.086746	-0.777384
H	-2.866943	2.107951	-2.170252
H	-2.738629	3.131545	-0.754285
H	-2.665065	-2.103255	0.590849
H	0.722073	-0.355833	-0.642330
H	-0.449906	-0.828963	-1.863562
H	-0.676137	2.836346	0.795745
H	-0.362325	3.538057	-0.772351
H	-0.873221	-0.463347	1.601598
H	-4.300256	-1.783169	2.310462
H	-3.218461	-0.398185	2.366071
H	-4.823081	-0.240744	1.655683
H	-4.990574	-2.815440	0.155910
H	-4.138145	-2.437919	-1.338478
H	-5.311179	-1.298401	-0.677016
H	-0.961009	-3.262031	-1.901849
H	1.522145	2.547701	-2.209715
H	1.170260	1.796342	1.986913
H	3.880626	1.885917	-2.138013
H	3.531102	1.145365	2.072025
H	-0.228579	-4.132958	2.076810

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	1.735397
O2	C6	1.410822
O2	H35	0.967058
N3	C12	1.447088
N3	C17	1.329350
N3	N4	1.337138
N4	C22	1.311258
N5	C22	1.342256
N5	C17	1.314775
C6	C7	1.549682
C6	C8	1.558386
C6	C12	1.534773
C7	C9	1.527271
C7	H24	1.099230
C7	C11	1.544354
C8	H25	1.094286
C8	C10	1.544838
C8	C13	1.532687
C9	H26	1.091985
C9	H27	1.091342
C9	C10	1.523066
C10	H29	1.091488
C10	H28	1.091322
C11	H30	1.091955
C11	C14	1.527147
C11	C15	1.526865
C12	H31	1.090390
C12	H32	1.088534
C13	H33	1.090583
C13	C16	1.503660
C13	H34	1.093740
C14	H37	1.088969
C14	H36	1.092041
C14	H38	1.091800
C15	H39	1.091590
C15	H40	1.091755
C15	H41	1.092545
C16	C19	1.391847
C16	C18	1.393831
C17	H42	1.078373
C18	C20	1.386559
C18	H43	1.083710
C19	C21	1.387604
C19	H44	1.081468
C20	H45	1.081590
C20	C23	1.385636
C21	C23	1.385046
C21	H46	1.081624
C22	H47	1.078583

Solvation input


CPCM Dielectric	-0.02697523Eh
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	-1400.15654199	Eh
Nuclear Repulsion	2169.14880088	Eh
Electronic Energy	-3569.30534288	Eh
One Electron Energy	-6222.60709168	Eh
Two Electron Energy	2653.30174881	Eh
Potential Energy	-2795.42950276	Eh
Kinetic Energy	1395.27296077	Eh
Virial Ratio	2.00350009
Dispersion correction	-0.028468396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.74960	43.49896	-1.25064
y	0.52532	0.25242	0.77773
z	-2.21315	0.58234	-1.63081
μ [Debye]			5.58531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15654199	Eh
Final Single Point Energy	-1400.18501039
CPCM Dielectric	-0.02697523	Eh
Nuclear Repulsion	2169.14880088	Eh
Dispersion correction	-0.028468396	Eh

Report data

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