ipconazole_RRS_CONF17_gas

Title:	ipconazole_RRS_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208354
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_RRS_CONF17_gas
Cl	4.961931	1.278354	1.833021
O	-0.836579	0.015895	1.146792
N	-0.582888	-2.073587	-0.820199
N	-0.168971	-2.385735	-2.052718
N	1.140896	-3.368566	-0.522947
C	-1.642679	0.079220	-0.001195
C	-3.050395	0.627032	0.353115
C	-1.186691	1.158702	-1.008544
C	-3.616362	1.072705	-1.009203
C	-2.400423	1.339028	-1.916499
C	-4.022473	-0.241805	1.159511
C	-1.805021	-1.331697	-0.601730
C	0.132389	0.994340	-1.764174
C	-3.451682	-0.715600	2.494113
C	-5.316846	0.532407	1.410144
C	1.353228	1.062222	-0.881815
C	0.206495	-2.676102	0.081296
C	2.232262	-0.009733	-0.769876
C	1.633773	2.212735	-0.143216
C	3.341501	0.044810	0.062439
C	2.738745	2.288309	0.686701
C	0.866374	-3.160066	-1.825937
C	3.587628	1.195905	0.789642
H	-2.853785	1.521928	0.957926
H	-1.099373	2.069957	-0.402410
H	-4.243776	1.957274	-0.905392
H	-4.257643	0.293996	-1.430952
H	-2.363609	0.635995	-2.752608
H	-2.417136	2.335421	-2.359120
H	-4.290601	-1.123306	0.563223
H	-2.321031	-1.306558	-1.560173
H	-2.419495	-1.928382	0.072513
H	0.185889	1.809063	-2.493812
H	0.135559	0.072090	-2.347018
H	0.083497	0.159612	0.903308
H	-2.577330	-1.353938	2.383798
H	-3.150087	0.132144	3.111726
H	-4.204013	-1.278942	3.048439
H	-5.119091	1.449585	1.970100
H	-6.016484	-0.063593	1.997393
H	-5.824179	0.809543	0.486165
H	0.060598	-2.587535	1.146166
H	2.060003	-0.907272	-1.347534
H	0.978949	3.073130	-0.216152
H	4.003197	-0.806549	0.140896
H	2.940047	3.188845	1.250408
H	1.440018	-3.591158	-2.631718

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	1.727468
O2	C6	1.404166
O2	H35	0.962538
N3	C12	1.446284
N3	C17	1.341210
N3	N4	1.337111
N4	C22	1.312615
N5	C22	1.347820
N5	C17	1.310619
C6	C7	1.551547
C6	C8	1.545302
C6	C12	1.541974
C7	C9	1.541056
C7	C11	1.533000
C7	H24	1.097857
C8	C13	1.529040
C8	C10	1.526449
C8	H25	1.097911
C9	C10	1.540332
C9	H27	1.093390
C9	H26	1.089444
C10	H28	1.093018
C10	H29	1.090409
C11	C15	1.528929
C11	C14	1.526908
C11	H30	1.097495
C12	H32	1.090053
C12	H31	1.088812
C13	C16	1.507851
C13	H33	1.094992
C13	H34	1.090991
C14	H37	1.091364
C14	H38	1.091162
C14	H36	1.088180
C15	H39	1.092645
C15	H40	1.090674
C15	H41	1.089921
C16	C19	1.395677
C16	C18	1.390798
C17	H42	1.078461
C18	C20	1.387852
C18	H43	1.081174
C19	C21	1.383993
C19	H44	1.083694
C20	C23	1.383627
C20	H45	1.081115
C21	C23	1.387280
C21	H46	1.081320
C22	H47	1.078977

Total SCF energy

	Value	Units
Total Energy	-1400.13928748	Eh
Nuclear Repulsion	2182.31051434	Eh
Electronic Energy	-3582.44980182	Eh
One Electron Energy	-6248.40582625	Eh
Two Electron Energy	2665.95602443	Eh
Potential Energy	-2795.37958334	Eh
Kinetic Energy	1395.24029587	Eh
Virial Ratio	2.00351122
Dispersion correction	-0.029173443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.48156	44.12831	-1.35325
y	2.88610	-2.04395	0.84215
z	-2.89537	2.50649	-0.38887
μ [Debye]			4.17020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13928748	Eh
Final Single Point Energy	-1400.16846092
Nuclear Repulsion	2182.31051434	Eh
Dispersion correction	-0.029173443	Eh

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