ipconazole_RSS_CONF12_gas

Title:	ipconazole_RSS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436466
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_CONF12_gas
Cl	5.404885	-3.124635	0.413438
O	-1.840182	1.233166	-1.688314
N	-1.087499	2.856542	0.704032
N	-0.588263	3.431208	-0.394215
N	0.516137	4.142097	1.415171
C	-1.837773	0.748473	-0.375888
C	-2.883506	-0.377618	-0.227375
C	-0.518198	0.046774	0.032261
C	-2.400365	-1.179626	0.997751
C	-0.931584	-0.782398	1.248134
C	-4.366046	0.012003	-0.152679
C	-2.160026	1.890867	0.610367
C	0.051926	-0.818835	-1.101574
C	-5.224706	-1.244336	-0.008029
C	-4.851429	0.810334	-1.360483
C	1.384769	-1.409307	-0.739602
C	-0.412694	3.289316	1.774042
C	2.522573	-0.606928	-0.691260
C	1.526421	-2.755995	-0.424943
C	3.757719	-1.122850	-0.339189
C	2.755290	-3.293152	-0.069726
C	0.371232	4.193122	0.079855
C	3.866417	-2.469540	-0.027404
H	-2.771508	-0.999247	-1.124273
H	0.254012	0.775040	0.299807
H	-2.502918	-2.251271	0.826687
H	-3.015743	-0.959515	1.874326
H	-0.842839	-0.189134	2.161251
H	-0.280116	-1.643840	1.396983
H	-4.524012	0.616700	0.750676
H	-2.337350	1.514251	1.617963
H	-3.065414	2.409497	0.291113
H	0.154761	-0.210265	-2.001267
H	-0.644211	-1.621949	-1.357728
H	-1.309360	2.042603	-1.716007
H	-6.282388	-0.985488	0.056715
H	-4.977152	-1.823636	0.881741
H	-5.101592	-1.898567	-0.874373
H	-4.344938	1.765549	-1.478546
H	-5.921183	1.009124	-1.275084
H	-4.691847	0.251632	-2.284296
H	-0.630511	2.964491	2.779972
H	2.445823	0.445595	-0.938760
H	0.661073	-3.407169	-0.463338
H	4.630771	-0.485593	-0.310588
H	2.846222	-4.343725	0.169326
H	0.981938	4.806580	-0.563664

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	1.729270
O2	C6	1.399069
O2	H35	0.968363
N3	C12	1.446242
N3	C17	1.337003
N3	N4	1.336272
N4	C22	1.313730
N5	C22	1.344124
N5	C17	1.311011
C6	C12	1.543247
C6	C7	1.543922
C6	C8	1.549272
C7	C11	1.534702
C7	H24	1.096992
C7	C9	1.541939
C8	H25	1.094651
C8	C13	1.536197
C8	C10	1.528647
C9	H26	1.090047
C9	C10	1.542011
C9	H27	1.093400
C10	H28	1.092529
C10	H29	1.090252
C11	C14	1.528597
C11	H30	1.098482
C11	C15	1.526997
C12	H31	1.090199
C12	H32	1.091159
C13	H34	1.093258
C13	C16	1.502049
C13	H33	1.091045
C14	H36	1.090819
C14	H38	1.092578
C14	H37	1.090212
C15	H41	1.091350
C15	H39	1.087616
C15	H40	1.091414
C16	C18	1.393107
C16	C19	1.390196
C17	H42	1.079282
C18	H43	1.083952
C18	C20	1.384094
C19	H44	1.083665
C19	C21	1.387385
C20	C23	1.386578
C20	H45	1.081265
C21	H46	1.081258
C21	C23	1.383738
C22	H47	1.078614

Total SCF energy

	Value	Units
Total Energy	-1400.14444149	Eh
Nuclear Repulsion	2109.91663209	Eh
Electronic Energy	-3510.06107359	Eh
One Electron Energy	-6103.69262832	Eh
Two Electron Energy	2593.63155473	Eh
Potential Energy	-2795.39291409	Eh
Kinetic Energy	1395.24847260	Eh
Virial Ratio	2.00350903
Dispersion correction	-0.026421886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.49925	44.22162	-1.27762
y	2.70194	-2.86374	-0.16180
z	-1.84869	2.35469	0.50600
μ [Debye]			3.51700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14444149	Eh
Final Single Point Energy	-1400.17086338
Nuclear Repulsion	2109.91663209	Eh
Dispersion correction	-0.026421886	Eh

Report data

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