ipconazole_RRR_CONF9_octanol

Title:	ipconazole_RRR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436677
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_RRR_CONF9_octanol
Cl	6.836811	-0.119900	-0.104891
O	-1.537078	-0.039594	-1.606636
N	-3.353163	1.388300	0.231997
N	-3.876580	1.564588	-0.985515
N	-5.497869	1.493044	0.549284
C	-1.369452	-0.052231	-0.208497
C	-1.963800	-1.309407	0.537900
C	0.149370	-0.138389	0.057711
C	-0.771747	-1.905653	1.315011
C	0.252762	-0.787668	1.425990
C	-2.689447	-2.354470	-0.324497
C	-1.923511	1.246413	0.402058
C	0.948298	1.151447	-0.134674
C	-2.967596	-3.618062	0.491627
C	-4.017551	-1.856895	-0.888387
C	2.426469	0.878740	-0.131218
C	-4.330975	1.346502	1.136323
C	3.053150	0.367043	-1.265637
C	3.198785	1.079599	1.008652
C	4.404525	0.059201	-1.268590
C	4.553378	0.777473	1.027348
C	-5.164848	1.617596	-0.746750
C	5.145158	0.265752	-0.115137
H	-2.694386	-0.959862	1.278247
H	0.522382	-0.868717	-0.672514
H	-0.326584	-2.726999	0.745390
H	-1.069696	-2.314841	2.280856
H	-0.009797	-0.080150	2.219906
H	1.255819	-1.155903	1.645920
H	-2.036271	-2.631492	-1.159647
H	-1.458376	2.119058	-0.057978
H	-1.720123	1.288426	1.471565
H	0.713974	1.870190	0.654713
H	0.666843	1.615788	-1.084020
H	-2.373721	0.387486	-1.836256
H	-3.508069	-4.351101	-0.110436
H	-2.059172	-4.106490	0.843955
H	-3.586261	-3.397485	1.365816
H	-4.682488	-1.519997	-0.088442
H	-4.534535	-2.661940	-1.415259
H	-3.912366	-1.041649	-1.599383
H	-4.148952	1.221685	2.192029
H	2.479771	0.204528	-2.170827
H	2.741327	1.479170	1.905795
H	4.870403	-0.335591	-2.161383
H	5.134499	0.941572	1.924802
H	-5.884723	1.755359	-1.538262

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	1.735086
O2	H35	0.967003
O2	C6	1.408208
N3	C12	1.446706
N3	C17	1.332542
N3	N4	1.336929
N4	C22	1.311279
N5	C17	1.314432
N5	C22	1.343920
C6	C8	1.544380
C6	C12	1.538257
C6	C7	1.578243
C7	H24	1.097293
C7	C11	1.537026
C7	C9	1.542855
C8	H25	1.098064
C8	C10	1.518038
C8	C13	1.529371
C9	H26	1.094188
C9	H27	1.090443
C9	C10	1.520469
C10	H28	1.095364
C10	H29	1.090912
C11	H30	1.095836
C11	C15	1.526241
C11	C14	1.529735
C12	H31	1.090639
C12	H32	1.089485
C13	C16	1.503120
C13	H34	1.093658
C13	H33	1.092992
C14	H36	1.091759
C14	H37	1.089923
C14	H38	1.093438
C15	H41	1.086833
C15	H40	1.092229
C15	H39	1.093414
C16	C18	1.393366
C16	C19	1.391445
C17	H42	1.078530
C18	C20	1.385998
C18	H43	1.083764
C19	C21	1.388003
C19	H44	1.083416
C20	C23	1.386237
C20	H45	1.081657
C21	C23	1.384678
C21	H46	1.081690
C22	H47	1.078745

Solvation input


CPCM Dielectric	-0.02601387Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17120265	Eh
Nuclear Repulsion	2089.04008064	Eh
Electronic Energy	-3489.21128329	Eh
One Electron Energy	-6061.93784671	Eh
Two Electron Energy	2572.72656342	Eh
Potential Energy	-2795.39661506	Eh
Kinetic Energy	1395.22541241	Eh
Virial Ratio	2.00354480
Dispersion correction	-0.026926762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.36146	33.17907	-0.18239
y	-14.34130	14.55894	0.21763
z	4.44846	-3.17095	1.27751
μ [Debye]			3.32641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17120265	Eh
Final Single Point Energy	-1400.19812941
CPCM Dielectric	-0.02601387	Eh
Nuclear Repulsion	2089.04008064	Eh
Dispersion correction	-0.026926762	Eh

Report data

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