ipconazole_RSR_CONF149_gas

Title:	ipconazole_RSR_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208267
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_CONF149_gas
Cl	4.930417	4.718353	-0.329648
O	-0.959143	-1.437178	1.389508
N	-1.261868	-3.388333	-0.692239
N	-2.352648	-3.566843	-1.442804
N	-2.159946	-5.223664	0.054348
C	-0.946683	-1.037692	0.039007
C	-2.316169	-0.482469	-0.480542
C	0.025389	0.153492	-0.079620
C	-2.111953	1.041903	-0.628139
C	-0.860088	1.366753	0.174897
C	-3.558859	-0.876156	0.342866
C	-0.441034	-2.208510	-0.817360
C	1.274217	0.068659	0.799274
C	-3.752140	-0.091689	1.641832
C	-4.808408	-0.748257	-0.525296
C	2.209520	1.216147	0.538167
C	-1.164777	-4.384743	0.199862
C	2.245134	2.321976	1.380304
C	3.040879	1.220323	-0.578095
C	3.075558	3.401924	1.122710
C	3.878689	2.288530	-0.852908
C	-2.857286	-4.678712	-0.962192
C	3.889236	3.378759	0.002687
H	-2.479973	-0.910186	-1.472477
H	0.350149	0.202556	-1.128682
H	-2.978840	1.624025	-0.315005
H	-1.942484	1.293366	-1.677682
H	-0.389208	2.302358	-0.127867
H	-1.088074	1.445912	1.242262
H	-3.484139	-1.944063	0.591257
H	0.571936	-2.479277	-0.512163
H	-0.410591	-1.935869	-1.871822
H	1.800784	-0.873917	0.619929
H	0.981821	0.059866	1.849969
H	-1.742044	-1.968322	1.560281
H	-4.580565	-0.511986	2.213931
H	-2.871979	-0.094873	2.282575
H	-4.006601	0.950432	1.442155
H	-4.955797	0.280448	-0.861650
H	-5.701971	-1.039969	0.028302
H	-4.739992	-1.384441	-1.408110
H	-0.358371	-4.460054	0.913225
H	1.611604	2.344627	2.258756
H	3.041790	0.368890	-1.249071
H	3.090575	4.253015	1.789483
H	4.521136	2.273340	-1.722531
H	-3.757887	-5.114474	-1.365426

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	1.728877
O2	C6	1.408402
O2	H35	0.961359
N3	C12	1.442708
N3	C17	1.340934
N3	N4	1.336044
N4	C22	1.312212
N5	C22	1.347817
N5	C17	1.309704
C6	C7	1.566428
C6	C8	1.542049
C6	C12	1.536184
C7	C9	1.545056
C7	C11	1.541839
C7	H24	1.092570
C8	C13	1.529452
C8	C10	1.523434
C8	H25	1.099276
C9	C10	1.522354
C9	H27	1.092471
C9	H26	1.090143
C10	H29	1.094309
C10	H28	1.090298
C11	C14	1.529725
C11	C15	1.526904
C11	H30	1.098957
C12	H31	1.092048
C12	H32	1.089564
C13	C16	1.503229
C13	H33	1.094480
C13	H34	1.090657
C14	H38	1.091163
C14	H36	1.090979
C14	H37	1.088690
C15	H39	1.092287
C15	H40	1.090881
C15	H41	1.090308
C16	C19	1.391839
C16	C18	1.390439
C17	H42	1.079282
C18	C20	1.386451
C18	H43	1.083306
C19	C21	1.385104
C19	H44	1.084042
C20	C23	1.384579
C20	H45	1.081281
C21	C23	1.385912
C21	H46	1.081302
C22	H47	1.078688

Total SCF energy

	Value	Units
Total Energy	-1400.14095570	Eh
Nuclear Repulsion	2088.92819758	Eh
Electronic Energy	-3489.06915328	Eh
One Electron Energy	-6061.67608280	Eh
Two Electron Energy	2572.60692951	Eh
Potential Energy	-2795.39556491	Eh
Kinetic Energy	1395.25460921	Eh
Virial Ratio	2.00350212
Dispersion correction	-0.026995877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.03286	34.84677	-0.18610
y	-10.88778	11.10277	0.21499
z	3.31998	-3.37050	-0.05052
μ [Debye]			0.73407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1409557	Eh
Final Single Point Energy	-1400.16795158
Nuclear Repulsion	2088.92819758	Eh
Dispersion correction	-0.026995877	Eh

Report data

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