ipconazole_RSR_CONF247_gas

Title:	ipconazole_RSR_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208255
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_CONF247_gas
Cl	5.164635	3.409495	-0.821783
O	-2.111606	-1.090326	1.505824
N	-0.736521	-2.731019	-0.510494
N	0.453164	-2.645467	-1.112790
N	0.452866	-4.326961	0.369167
C	-1.925435	-0.627523	0.188218
C	-3.158203	0.227615	-0.222904
C	-0.735764	0.357782	0.107198
C	-2.745155	1.702739	0.007481
C	-1.332981	1.677801	0.581366
C	-4.502339	-0.112788	0.444332
C	-1.805033	-1.803845	-0.797209
C	0.526043	-0.018639	0.895601
C	-5.606796	0.752843	-0.165017
C	-4.923580	-1.576317	0.333652
C	1.698102	0.833264	0.494048
C	-0.718993	-3.740915	0.370976
C	2.104727	1.923390	1.253276
C	2.389414	0.554011	-0.682413
C	3.168103	2.721350	0.857444
C	3.453202	1.339513	-1.092712
C	1.132938	-3.620738	-0.554587
C	3.836287	2.423421	-0.317517
H	-3.297039	0.078611	-1.302041
H	-0.463379	0.453830	-0.950629
H	-3.430566	2.212663	0.685543
H	-2.773926	2.256589	-0.931994
H	-0.733587	2.537100	0.279746
H	-1.372089	1.683183	1.674229
H	-4.418855	0.134533	1.507401
H	-1.636586	-1.430858	-1.806466
H	-2.735941	-2.369636	-0.808389
H	0.802603	-1.062861	0.743989
H	0.339655	0.112660	1.965943
H	-1.273314	-1.411728	1.850809
H	-6.559028	0.573909	0.336071
H	-5.399889	1.820214	-0.092690
H	-5.746141	0.517070	-1.223087
H	-4.251359	-2.247865	0.863302
H	-4.988444	-1.895668	-0.710266
H	-5.916529	-1.712857	0.765151
H	-1.575116	-4.018390	0.967102
H	1.586673	2.158810	2.175263
H	2.091231	-0.297529	-1.283915
H	3.474974	3.565004	1.460081
H	3.984359	1.109330	-2.006002
H	2.154524	-3.831022	-0.829774

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	1.729490
O2	C6	1.408876
O2	H35	0.961794
N3	C12	1.443459
N3	C17	1.340592
N3	N4	1.336200
N4	C22	1.313330
N5	C22	1.347060
N5	C17	1.310232
C6	C7	1.555635
C6	C8	1.546838
C6	C12	1.539252
C7	C9	1.549089
C7	C11	1.538759
C7	H24	1.098187
C8	C13	1.534741
C8	C10	1.524452
C8	H25	1.096548
C9	C10	1.524533
C9	H27	1.090959
C9	H26	1.090678
C10	H29	1.093576
C10	H28	1.090249
C11	C14	1.529852
C11	C15	1.526961
C11	H30	1.094647
C12	H32	1.089419
C12	H31	1.089079
C13	C16	1.503564
C13	H34	1.094355
C13	H33	1.090812
C14	H38	1.092940
C14	H36	1.090804
C14	H37	1.089643
C15	H40	1.093598
C15	H41	1.091230
C15	H39	1.087836
C16	C19	1.392823
C16	C18	1.389297
C17	H42	1.079493
C18	C20	1.387152
C18	H43	1.083449
C19	C21	1.384559
C19	H44	1.084361
C20	C23	1.384112
C20	H45	1.081246
C21	C23	1.386556
C21	H46	1.081300
C22	H47	1.078696

Total SCF energy

	Value	Units
Total Energy	-1400.14089752	Eh
Nuclear Repulsion	2113.94020369	Eh
Electronic Energy	-3514.08110121	Eh
One Electron Energy	-6111.70514931	Eh
Two Electron Energy	2597.62404809	Eh
Potential Energy	-2795.39301568	Eh
Kinetic Energy	1395.25211816	Eh
Virial Ratio	2.00350387
Dispersion correction	-0.027171130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.45505	45.11842	-1.33663
y	-5.81204	6.05619	0.24416
z	4.16696	-4.15496	0.01200
μ [Debye]			3.45380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14089752	Eh
Final Single Point Energy	-1400.16806865
Nuclear Repulsion	2113.94020369	Eh
Dispersion correction	-0.027171130	Eh

Report data

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