ipconazole_RRR_CONF20_gas

Title:	ipconazole_RRR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436714
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRR_CONF20_gas
Cl	5.929540	1.766000	-0.347369
O	-2.469745	-1.221800	-1.405228
N	-2.557942	1.420376	-0.002337
N	-2.741317	1.595699	-1.313898
N	-2.235041	3.544780	-0.343588
C	-1.868055	-0.954129	-0.164075
C	-1.766845	-2.300272	0.595288
C	-0.386620	-0.551027	-0.377094
C	-0.432617	-2.917638	0.097453
C	0.228777	-1.876885	-0.813360
C	-2.936648	-3.287255	0.457254
C	-2.676045	0.106419	0.601078
C	0.306953	0.003766	0.879939
C	-2.687097	-4.496417	1.359303
C	-4.307891	-2.702863	0.779754
C	1.716105	0.444066	0.601167
C	-2.257899	2.595823	0.560552
C	2.810342	-0.315517	0.997929
C	1.956939	1.627859	-0.091691
C	4.108074	0.081171	0.711574
C	3.244934	2.040717	-0.386974
C	-2.536238	2.882640	-1.474593
C	4.317052	1.259682	0.016553
H	-1.670089	-2.065325	1.664007
H	-0.310617	0.204904	-1.165438
H	-0.606194	-3.848768	-0.443562
H	0.211229	-3.172726	0.941243
H	1.317244	-1.879646	-0.747104
H	-0.024162	-2.071813	-1.854823
H	-2.958132	-3.632403	-0.580636
H	-2.335523	0.196175	1.632419
H	-3.729858	-0.166018	0.629768
H	0.309514	-0.743854	1.678266
H	-0.241803	0.863654	1.269345
H	-2.588276	-0.380430	-1.868791
H	-2.688379	-4.204884	2.412693
H	-3.468163	-5.246750	1.228758
H	-1.733657	-4.984209	1.155945
H	-4.327584	-2.238430	1.769535
H	-5.062670	-3.490780	0.785029
H	-4.623146	-1.968356	0.041283
H	-2.070033	2.713629	1.617105
H	2.652062	-1.237223	1.545356
H	1.122986	2.247056	-0.403507
H	4.948193	-0.521481	1.027844
H	3.415418	2.963944	-0.923235
H	-2.607200	3.355101	-2.441523

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	1.728848
O2	C6	1.405041
O2	H35	0.967907
N3	C12	1.450704
N3	C17	1.337365
N3	N4	1.335873
N4	C22	1.313049
N5	C22	1.344738
N5	C17	1.310920
C6	C12	1.537228
C6	C7	1.548863
C6	C8	1.550006
C7	C11	1.536759
C7	C9	1.552142
C7	H24	1.098509
C8	C10	1.525431
C8	H25	1.094849
C8	C13	1.539146
C9	H27	1.091599
C9	H26	1.090793
C9	C10	1.533033
C10	H29	1.089321
C10	H28	1.090485
C11	C15	1.525066
C11	H30	1.093986
C11	C14	1.529065
C12	H31	1.089805
C12	H32	1.088837
C13	C16	1.502427
C13	H34	1.091869
C13	H33	1.093740
C14	H38	1.090112
C14	H37	1.090920
C14	H36	1.092988
C15	H39	1.093505
C15	H40	1.091115
C15	H41	1.088221
C16	C18	1.389871
C16	C19	1.392630
C17	H42	1.079572
C18	C20	1.386892
C18	H43	1.083638
C19	C21	1.384404
C19	H44	1.084487
C20	C23	1.384057
C20	H45	1.081210
C21	H46	1.081198
C21	C23	1.386466
C22	H47	1.078522

Total SCF energy

	Value	Units
Total Energy	-1400.14299930	Eh
Nuclear Repulsion	2123.58044922	Eh
Electronic Energy	-3523.72344852	Eh
One Electron Energy	-6131.01789949	Eh
Two Electron Energy	2607.29445096	Eh
Potential Energy	-2795.39548237	Eh
Kinetic Energy	1395.25248307	Eh
Virial Ratio	2.00350511
Dispersion correction	-0.027165266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.42264	32.81109	-0.61154
y	-30.16696	29.54041	-0.62655
z	8.64572	-7.75304	0.89268
μ [Debye]			3.17819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1429993	Eh
Final Single Point Energy	-1400.17016456
Nuclear Repulsion	2123.58044922	Eh
Dispersion correction	-0.027165266	Eh

Report data

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