ipconazole_RSS_CONF7_gas

Title:	ipconazole_RSS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436460
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_RSS_CONF7_gas
Cl	5.305679	-3.075265	0.663585
O	-1.981519	1.269380	-1.694613
N	-0.871406	2.535655	0.765786
N	-0.449155	3.254504	-0.279325
N	1.010840	3.418095	1.407381
C	-1.968685	0.664205	-0.429513
C	-3.167205	-0.320983	-0.364407
C	-0.701997	-0.226833	-0.162550
C	-2.639893	-1.493707	0.460171
C	-1.222721	-1.660976	-0.064345
C	-4.530430	0.238859	0.062482
C	-2.071066	1.731971	0.675280
C	0.436182	-0.043723	-1.167488
C	-5.549085	-0.887518	0.230821
C	-5.075407	1.262469	-0.932800
C	1.666084	-0.795304	-0.741834
C	0.014080	2.642746	1.761797
C	1.957535	-2.058837	-1.243494
C	2.533329	-0.250581	0.202426
C	3.071244	-2.766945	-0.818115
C	3.650818	-0.942320	0.639620
C	0.681685	3.767074	0.150773
C	3.912103	-2.202829	0.126050
H	-3.281467	-0.688238	-1.393303
H	-0.301323	0.028045	0.826032
H	-3.240870	-2.395476	0.342313
H	-2.632713	-1.253551	1.530428
H	-0.591060	-2.292521	0.560809
H	-1.256743	-2.123323	-1.056379
H	-4.431193	0.723117	1.042141
H	-2.211882	1.261127	1.649134
H	-2.915245	2.398789	0.500465
H	0.689328	1.014486	-1.266631
H	0.110343	-0.378284	-2.154710
H	-1.390832	2.035248	-1.687207
H	-5.648910	-1.466993	-0.689936
H	-6.533468	-0.483014	0.470036
H	-5.278389	-1.576247	1.030690
H	-4.414706	2.113920	-1.083523
H	-6.040980	1.644934	-0.598208
H	-5.223690	0.802552	-1.911560
H	-0.108221	2.150439	2.714400
H	1.305775	-2.502946	-1.986076
H	2.341421	0.740293	0.600080
H	3.285040	-3.747192	-1.221219
H	4.316974	-0.502295	1.368816
H	1.284902	4.414115	-0.466124

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	1.729781
O2	H35	0.967223
O2	C6	1.402455
N3	C17	1.337009
N3	N4	1.336898
N3	C12	1.446818
N4	C22	1.313968
N5	C22	1.345062
N5	C17	1.311605
C6	C12	1.539862
C6	C7	1.552831
C6	C8	1.571533
C7	C11	1.534288
C7	H24	1.098435
C7	C9	1.527504
C8	C13	1.529340
C8	H25	1.096721
C8	C10	1.528909
C9	H26	1.090069
C9	H27	1.096894
C9	C10	1.520353
C10	H29	1.095013
C10	H28	1.090258
C11	H30	1.097308
C11	C15	1.528190
C11	C14	1.527979
C12	H31	1.090832
C12	H32	1.089883
C13	H33	1.092574
C13	C16	1.502902
C13	H34	1.092112
C14	H37	1.090806
C14	H38	1.089685
C14	H36	1.092497
C15	H40	1.091129
C15	H39	1.088215
C15	H41	1.091551
C16	C19	1.393005
C16	C18	1.390368
C17	H42	1.079248
C18	C20	1.386619
C18	H43	1.083260
C19	H44	1.084799
C19	C21	1.385072
C20	H45	1.081243
C20	C23	1.384456
C21	C23	1.385968
C21	H46	1.081255
C22	H47	1.078469

Total SCF energy

	Value	Units
Total Energy	-1400.14556641	Eh
Nuclear Repulsion	2125.44705715	Eh
Electronic Energy	-3525.59262356	Eh
One Electron Energy	-6134.76971837	Eh
Two Electron Energy	2609.17709480	Eh
Potential Energy	-2795.39301829	Eh
Kinetic Energy	1395.24745187	Eh
Virial Ratio	2.00351057
Dispersion correction	-0.027466591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.80322	45.46892	-1.33430
y	4.11783	-4.22470	-0.10687
z	-3.64740	4.10598	0.45858
μ [Debye]			3.59652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14556641	Eh
Final Single Point Energy	-1400.173033
Nuclear Repulsion	2125.44705715	Eh
Dispersion correction	-0.027466591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License