ipconazole_RSR_CONF164_octanol

Title:	ipconazole_RSR_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208188
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_CONF164_octanol
Cl	5.034597	3.468000	-0.524486
O	-2.108219	-1.365774	1.346815
N	-0.626619	-2.953792	-0.621974
N	0.544665	-2.729159	-1.223324
N	0.739782	-4.397163	0.256059
C	-1.946214	-0.925950	0.017154
C	-3.225865	-0.153549	-0.444513
C	-0.763501	0.075166	-0.152490
C	-2.705969	1.192998	-0.974872
C	-1.416853	1.452097	-0.211364
C	-4.355119	-0.027176	0.597787
C	-1.798028	-2.149912	-0.900475
C	0.343407	-0.032092	0.899164
C	-4.090767	0.959539	1.731430
C	-5.658867	0.345948	-0.106356
C	1.518940	0.841392	0.561006
C	-0.494959	-3.950346	0.257646
C	2.399383	0.476413	-0.455832
C	1.748850	2.039438	1.229323
C	3.479411	1.274901	-0.795980
C	2.823966	2.854782	0.902569
C	1.332002	-3.616873	-0.667216
C	3.682870	2.462657	-0.109816
H	-3.668799	-0.711803	-1.276610
H	-0.312007	-0.115904	-1.132045
H	-3.434519	1.999784	-0.873432
H	-2.483904	1.112563	-2.042638
H	-0.780101	2.194441	-0.695497
H	-1.626745	1.818333	0.797553
H	-4.509137	-1.014834	1.042058
H	-1.742493	-1.844939	-1.944926
H	-2.671530	-2.794707	-0.791255
H	0.700083	-1.063280	0.987843
H	-0.045299	0.253899	1.879546
H	-1.265288	-1.675012	1.695132
H	-3.183132	0.731833	2.287514
H	-4.014544	1.986883	1.367352
H	-4.919287	0.941194	2.443132
H	-5.923832	-0.380609	-0.877347
H	-5.600316	1.326593	-0.584706
H	-6.487650	0.384573	0.603646
H	-1.314594	-4.321596	0.852954
H	2.241709	-0.450424	-0.995294
H	1.082614	2.349491	2.025355
H	4.154256	0.970401	-1.584595
H	2.985273	3.781379	1.436929
H	2.371553	-3.705091	-0.942926

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	1.734887
O2	C6	1.409854
O2	H35	0.963061
N3	C12	1.447752
N3	C17	1.335734
N3	N4	1.335660
N4	C22	1.310417
N5	C22	1.346111
N5	C17	1.313101
C6	C7	1.564368
C6	C8	1.558789
C6	C12	1.536908
C7	C11	1.541938
C7	C9	1.537778
C7	H24	1.095547
C8	C13	1.530597
C8	C10	1.525213
C8	H25	1.095392
C9	C10	1.520492
C9	H27	1.093575
C9	H26	1.091778
C10	H29	1.093662
C10	H28	1.091289
C11	C15	1.528004
C11	C14	1.525987
C11	H30	1.093877
C12	H32	1.091190
C12	H31	1.089482
C13	C16	1.503065
C13	H33	1.094728
C13	H34	1.092718
C14	H37	1.092611
C14	H38	1.092383
C14	H36	1.088522
C15	H40	1.092663
C15	H39	1.092025
C15	H41	1.092005
C16	C18	1.393682
C16	C19	1.390978
C17	H42	1.078897
C18	C20	1.385548
C18	H43	1.083931
C19	C21	1.388319
C19	H44	1.083361
C20	C23	1.386716
C20	H45	1.081688
C21	C23	1.384342
C21	H46	1.081731
C22	H47	1.079104

Solvation input


CPCM Dielectric	-0.02455450Eh
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	-1400.16775769	Eh
Nuclear Repulsion	2120.51256332	Eh
Electronic Energy	-3520.68032101	Eh
One Electron Energy	-6124.93892976	Eh
Two Electron Energy	2604.25860874	Eh
Potential Energy	-2795.39821785	Eh
Kinetic Energy	1395.23046016	Eh
Virial Ratio	2.00353870
Dispersion correction	-0.027457837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.95929	43.12439	-1.83489
y	-3.01376	3.00918	-0.00457
z	4.10574	-4.22213	-0.11638
μ [Debye]			4.67331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16775769	Eh
Final Single Point Energy	-1400.19521553
CPCM Dielectric	-0.0245545	Eh
Nuclear Repulsion	2120.51256332	Eh
Dispersion correction	-0.027457837	Eh

Report data

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