ipconazole_RSR_CONF92_octanol

Title:	ipconazole_RSR_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208128
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_CONF92_octanol
Cl	5.513922	2.256129	0.911831
O	-0.420148	-0.234447	0.752475
N	-0.794792	-2.769989	-0.762719
N	-0.443051	-3.092085	0.485692
N	-1.542641	-4.786290	-0.467451
C	-1.072018	-0.310194	-0.488969
C	-2.634198	-0.441806	-0.388661
C	-0.816818	0.999418	-1.289734
C	-3.183780	0.884790	-0.918439
C	-2.159332	1.278327	-1.970094
C	-3.211665	-0.911786	0.956871
C	-0.479292	-1.467596	-1.310297
C	-0.367543	2.186171	-0.421032
C	-3.257697	0.162548	2.040606
C	-4.609972	-1.490504	0.749536
C	1.095461	2.182513	-0.067837
C	-1.449449	-3.788963	-1.317880
C	1.541433	2.055740	1.244002
C	2.053334	2.338352	-1.067925
C	2.893288	2.080670	1.555343
C	3.409843	2.359749	-0.780610
C	-0.914972	-4.307817	0.620401
C	3.819756	2.228419	0.536037
H	-2.927464	-1.200934	-1.125342
H	-0.041526	0.835085	-2.045486
H	-3.221154	1.645204	-0.134306
H	-4.194133	0.790022	-1.319932
H	-2.273056	0.644737	-2.855088
H	-2.248980	2.312458	-2.307695
H	-2.586722	-1.730053	1.329247
H	0.607138	-1.368555	-1.359029
H	-0.859984	-1.449372	-2.331167
H	-0.971146	2.262495	0.484720
H	-0.569104	3.096371	-0.993925
H	-0.389481	-1.119381	1.143462
H	-2.300949	0.666435	2.170918
H	-4.010150	0.924008	1.824643
H	-3.527017	-0.282761	3.000757
H	-4.600960	-2.324857	0.044801
H	-5.303545	-0.739378	0.363774
H	-5.026177	-1.862720	1.688061
H	-1.830962	-3.761272	-2.326657
H	0.824805	1.935267	2.045959
H	1.742997	2.454120	-2.100091
H	3.216032	1.982003	2.583219
H	4.133111	2.482763	-1.575691
H	-0.796989	-4.866206	1.535977

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	1.735565
O2	C6	1.404228
O2	H35	0.967946
N3	C12	1.447622
N3	N4	1.336412
N3	C17	1.332324
N4	C22	1.311053
N5	C22	1.343997
N5	C17	1.313992
C6	C7	1.570920
C6	C8	1.556096
C6	C12	1.538013
C7	C11	1.537792
C7	C9	1.530543
C7	H24	1.097715
C8	C13	1.537815
C8	C10	1.530694
C8	H25	1.095100
C9	C10	1.519981
C9	H26	1.092928
C9	H27	1.091325
C10	H28	1.094342
C10	H29	1.091530
C11	C15	1.527470
C11	C14	1.526694
C11	H30	1.094887
C12	H31	1.092023
C12	H32	1.089694
C13	C16	1.505038
C13	H34	1.094211
C13	H33	1.091123
C14	H38	1.092119
C14	H37	1.092084
C14	H36	1.089151
C15	H40	1.092724
C15	H39	1.092189
C15	H41	1.092063
C16	C19	1.393550
C16	C18	1.391360
C17	H42	1.078865
C18	C20	1.387468
C18	H43	1.082222
C19	C21	1.386768
C19	H44	1.084010
C20	C23	1.385337
C20	H45	1.081863
C21	C23	1.385220
C21	H46	1.081852
C22	H47	1.078887

Solvation input


CPCM Dielectric	-0.02412918Eh
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	-1400.16686945	Eh
Nuclear Repulsion	2137.30729637	Eh
Electronic Energy	-3537.47416582	Eh
One Electron Energy	-6159.08047620	Eh
Two Electron Energy	2621.60631039	Eh
Potential Energy	-2795.40568478	Eh
Kinetic Energy	1395.23881533	Eh
Virial Ratio	2.00353205
Dispersion correction	-0.027475011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.28945	40.83705	-1.45240
y	-1.90665	2.32133	0.41468
z	-3.57814	1.94636	-1.63178
μ [Debye]			5.65179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16686945	Eh
Final Single Point Energy	-1400.19434446
CPCM Dielectric	-0.02412918	Eh
Nuclear Repulsion	2137.30729637	Eh
Dispersion correction	-0.027475011	Eh

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