ipconazole_RRS_CONF8_gas

Title:	ipconazole_RRS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436638
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_RRS_CONF8_gas
Cl	4.889298	1.284278	1.882222
O	-0.921046	0.093423	1.166705
N	-0.534577	-1.971350	-0.815650
N	-0.115175	-2.288932	-2.045120
N	1.239584	-3.194039	-0.506966
C	-1.703737	0.126166	0.000795
C	-3.140062	0.614289	0.326435
C	-1.270335	1.227009	-0.993314
C	-3.695152	1.046190	-1.044785
C	-2.472111	1.363798	-1.925087
C	-4.092764	-0.297688	1.108218
C	-1.792599	-1.287459	-0.606098
C	0.064174	1.112046	-1.728928
C	-3.532286	-0.752394	2.453534
C	-5.422931	0.421657	1.332783
C	1.277077	1.159683	-0.833646
C	0.282742	-2.527547	0.090776
C	2.218209	0.136363	-0.842180
C	1.495740	2.235468	0.027951
C	3.329051	0.162882	-0.012324
C	2.601701	2.282330	0.859912
C	0.950975	-3.017474	-1.811363
C	3.513978	1.238327	0.838043
H	-2.992731	1.512739	0.939776
H	-1.229657	2.139308	-0.383589
H	-4.356960	1.906260	-0.948374
H	-4.298299	0.247267	-1.484642
H	-2.389111	0.664362	-2.761253
H	-2.519006	2.359788	-2.366838
H	-4.310500	-1.187273	0.503491
H	-2.297978	-1.282152	-1.570395
H	-2.386390	-1.915113	0.058756
H	0.115617	1.952261	-2.429999
H	0.088180	0.211124	-2.344378
H	-0.002851	0.275306	0.942292
H	-3.286231	0.105054	3.082688
H	-4.270809	-1.353509	2.986888
H	-2.626913	-1.348641	2.360801
H	-6.108453	-0.202391	1.907601
H	-5.923666	0.676939	0.398871
H	-5.273808	1.346687	1.894881
H	0.138858	-2.428231	1.154738
H	2.087808	-0.701767	-1.512423
H	0.792412	3.058748	0.054702
H	4.037888	-0.652689	-0.027806
H	2.753676	3.123561	1.521702
H	1.536362	-3.440897	-2.612788

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	1.727405
O2	H35	0.962562
O2	C6	1.404644
N3	C17	1.341258
N3	N4	1.337293
N3	C12	1.447148
N4	C22	1.312285
N5	C17	1.310364
N5	C22	1.347561
C6	C12	1.540958
C6	C7	1.551559
C6	C8	1.545298
C7	H24	1.097773
C7	C9	1.541074
C7	C11	1.533143
C8	H25	1.098048
C8	C10	1.526819
C8	C13	1.528155
C9	H27	1.093407
C9	H26	1.089498
C9	C10	1.540012
C10	H28	1.093286
C10	H29	1.090568
C11	C14	1.526685
C11	H30	1.097481
C11	C15	1.528800
C12	H31	1.088717
C12	H32	1.090215
C13	H33	1.095494
C13	H34	1.091337
C13	C16	1.508288
C14	H36	1.091602
C14	H38	1.088030
C14	H37	1.091431
C15	H41	1.092645
C15	H40	1.089998
C15	H39	1.090776
C16	C19	1.395520
C16	C18	1.390319
C17	H42	1.078231
C18	C20	1.386843
C18	H43	1.081061
C19	H44	1.083132
C19	C21	1.384740
C20	C23	1.383439
C20	H45	1.080669
C21	H46	1.081079
C21	C23	1.386604
C22	H47	1.079003

Total SCF energy

	Value	Units
Total Energy	-1400.13912337	Eh
Nuclear Repulsion	2186.28731823	Eh
Electronic Energy	-3586.42644160	Eh
One Electron Energy	-6256.38175280	Eh
Two Electron Energy	2669.95531121	Eh
Potential Energy	-2795.38645951	Eh
Kinetic Energy	1395.24733614	Eh
Virial Ratio	2.00350604
Dispersion correction	-0.029327453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.82949	44.46561	-1.36388
y	2.31031	-1.48724	0.82307
z	-3.40582	3.01010	-0.39572
μ [Debye]			4.17211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13912337	Eh
Final Single Point Energy	-1400.16845082
Nuclear Repulsion	2186.28731823	Eh
Dispersion correction	-0.029327453	Eh

Report data

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