ipconazole_RRR_CONF35_water

Title:	ipconazole_RRR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208380
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_RRR_CONF35_water
Cl	5.914687	1.781550	-0.397956
O	-2.491160	-0.859972	-1.446719
N	-2.560366	1.493461	0.183405
N	-1.791623	2.395768	0.801935
N	-2.691916	3.281122	-1.049799
C	-1.874632	-0.866523	-0.169255
C	-1.841412	-2.264706	0.474602
C	-0.372131	-0.557952	-0.349075
C	-0.732867	-2.991920	-0.312066
C	0.154252	-1.884146	-0.926418
C	-3.157220	-3.034177	0.664786
C	-2.671814	0.129129	0.661556
C	0.378031	-0.179453	0.938573
C	-3.904630	-3.416335	-0.610417
C	-2.887811	-4.287248	1.497307
C	1.767263	0.308632	0.636891
C	-3.084215	2.035235	-0.915477
C	1.957025	1.544109	0.017616
C	2.891939	-0.452689	0.937590
C	3.223726	2.004720	-0.302400
C	4.170928	-0.008463	0.627556
C	-1.902312	3.443723	0.026722
C	4.324150	1.217837	0.004366
H	-1.460402	-2.100756	1.489379
H	-0.258034	0.262134	-1.064302
H	-1.147079	-3.630782	-1.094966
H	-0.162404	-3.649584	0.343026
H	1.211200	-2.031597	-0.702523
H	0.084092	-1.888669	-2.016336
H	-3.823560	-2.394897	1.255751
H	-2.349831	0.122386	1.700041
H	-3.726939	-0.147482	0.653373
H	0.433439	-1.033754	1.617067
H	-0.154424	0.609946	1.470177
H	-2.088894	-1.533076	-2.005964
H	-4.764980	-4.040931	-0.361646
H	-4.279683	-2.550241	-1.150741
H	-3.281050	-3.996039	-1.294510
H	-2.274084	-5.007295	0.951178
H	-3.820416	-4.789816	1.759327
H	-2.369097	-4.050500	2.428488
H	-3.751889	1.507407	-1.575761
H	1.100615	2.165978	-0.217987
H	2.776832	-1.411810	1.427649
H	3.349023	2.965230	-0.783628
H	5.031609	-0.616625	0.870516
H	-1.399362	4.369853	0.257526

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	1.734775
O2	C6	1.418472
O2	H35	0.963142
N3	C12	1.449983
N3	N4	1.337050
N3	C17	1.332471
N4	C22	1.308211
N5	C22	1.344920
N5	C17	1.313079
C6	C8	1.544364
C6	C7	1.539666
C6	C12	1.522192
C7	C9	1.541609
C7	C11	1.536101
C7	H24	1.096276
C8	C10	1.539219
C8	C13	1.537544
C8	H25	1.094125
C9	C10	1.546471
C9	H26	1.092085
C9	H27	1.089539
C10	H29	1.092183
C10	H28	1.090417
C11	C15	1.528352
C11	C14	1.526699
C11	H30	1.096325
C12	H32	1.090811
C12	H31	1.087276
C13	C16	1.503065
C13	H33	1.092362
C13	H34	1.090533
C14	H38	1.092196
C14	H36	1.091883
C14	H37	1.087536
C15	H39	1.092422
C15	H41	1.091885
C15	H40	1.091321
C16	C18	1.394960
C16	C19	1.391016
C17	H42	1.077203
C18	C20	1.385317
C18	H43	1.084282
C19	C21	1.388982
C19	H44	1.083199
C20	C23	1.387164
C20	H45	1.081600
C21	C23	1.384072
C21	H46	1.081509
C22	H47	1.078863

Solvation input


CPCM Dielectric	-0.02936356Eh
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	-1400.15521486	Eh
Nuclear Repulsion	2117.99643790	Eh
Electronic Energy	-3518.15165276	Eh
One Electron Energy	-6119.92523492	Eh
Two Electron Energy	2601.77358217	Eh
Potential Energy	-2795.41630728	Eh
Kinetic Energy	1395.26109243	Eh
Virial Ratio	2.00350767
Dispersion correction	-0.027170903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.52946	32.59851	-0.93095
y	-33.55118	30.86997	-2.68122
z	4.17915	-3.54434	0.63481
μ [Debye]			7.39248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15521486	Eh
Final Single Point Energy	-1400.18238576
CPCM Dielectric	-0.02936356	Eh
Nuclear Repulsion	2117.9964379	Eh
Dispersion correction	-0.027170903	Eh

Report data

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