ipconazole_RSS_CONF8_water

Title:	ipconazole_RSS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207983
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF8_water
Cl	5.268901	0.204736	-0.596762
O	-1.230081	0.038405	-1.496178
N	-0.274634	1.575302	0.815660
N	0.592682	1.787491	-0.181074
N	1.599695	2.075808	1.796943
C	-1.810945	-0.089956	-0.216224
C	-3.300862	-0.438318	-0.423523
C	-1.261488	-1.287263	0.637133
C	-3.688374	-1.170257	0.853907
C	-2.501212	-2.100332	1.058688
C	-4.246876	0.668559	-0.918586
C	-1.655513	1.228966	0.553682
C	-0.238208	-2.180924	-0.067766
C	-4.899480	1.492284	0.189971
C	-5.341304	0.057202	-1.791368
C	1.135080	-1.587525	-0.219390
C	0.343546	1.739992	1.982899
C	1.909403	-1.322237	0.908288
C	1.681792	-1.305914	-1.468146
C	3.181333	-0.784374	0.802673
C	2.953514	-0.765496	-1.596421
C	1.700250	2.073582	0.457115
C	3.691424	-0.505634	-0.454899
H	-3.273833	-1.202766	-1.212418
H	-0.790966	-0.893977	1.543824
H	-4.634146	-1.706650	0.763231
H	-3.791156	-0.480291	1.696271
H	-2.412662	-2.477216	2.077804
H	-2.612043	-2.970682	0.405574
H	-3.669476	1.348203	-1.555696
H	-2.149913	1.173375	1.522087
H	-2.102087	2.053506	-0.003247
H	-0.624644	-2.493422	-1.040047
H	-0.150058	-3.094605	0.527830
H	-0.369577	0.475606	-1.412415
H	-5.576696	0.882936	0.791884
H	-5.493831	2.298878	-0.243002
H	-4.186981	1.955299	0.872054
H	-5.934975	-0.669206	-1.230921
H	-4.923228	-0.457472	-2.657939
H	-6.027201	0.821547	-2.160935
H	-0.157866	1.625991	2.931203
H	1.517454	-1.536789	1.895719
H	1.110977	-1.511871	-2.365164
H	3.761068	-0.577799	1.691898
H	3.356809	-0.549036	-2.576449
H	2.610739	2.308301	-0.070709

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	1.735853
O2	C6	1.411440
O2	H35	0.968828
N3	C12	1.447552
N3	N4	1.338185
N3	C17	1.331058
N4	C22	1.309901
N5	C22	1.343598
N5	C17	1.313492
C6	C8	1.569607
C6	C7	1.544080
C6	C12	1.535080
C7	C11	1.537923
C7	C9	1.522409
C7	H24	1.098848
C8	C10	1.541332
C8	C13	1.530560
C8	H25	1.094602
C9	C10	1.521949
C9	H27	1.093707
C9	H26	1.091066
C10	H29	1.093778
C10	H28	1.090174
C11	C14	1.527519
C11	C15	1.527507
C11	H30	1.096000
C12	H32	1.090626
C12	H31	1.088729
C13	C16	1.503673
C13	H34	1.094220
C13	H33	1.091933
C14	H36	1.091891
C14	H37	1.091473
C14	H38	1.089621
C15	H39	1.092801
C15	H41	1.091448
C15	H40	1.091156
C16	C18	1.393417
C16	C19	1.391974
C17	H42	1.078745
C18	C20	1.385012
C18	H43	1.083825
C19	C21	1.387726
C19	H44	1.083000
C20	C23	1.385416
C20	H45	1.081428
C21	C23	1.383876
C21	H46	1.081645
C22	H47	1.078277

Solvation input


CPCM Dielectric	-0.02954947Eh
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	-1400.15907801	Eh
Nuclear Repulsion	2214.86868708	Eh
Electronic Energy	-3615.02776509	Eh
One Electron Energy	-6314.20546093	Eh
Two Electron Energy	2699.17769583	Eh
Potential Energy	-2795.42730827	Eh
Kinetic Energy	1395.26823026	Eh
Virial Ratio	2.00350531
Dispersion correction	-0.030566109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.64964	48.26261	-2.38702
y	-5.75729	5.13820	-0.61910
z	1.43992	-0.21179	1.22813
μ [Debye]			7.00240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15907801	Eh
CPCM Dielectric	-0.02954947	Eh
Nuclear Repulsion	2214.86868708	Eh
Dispersion correction	-0.030566109	Eh

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