ipconazole_RRR_CONF35_gas

Title:	ipconazole_RRR_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208465
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_RRR_CONF35_gas
Cl	5.977056	1.689449	-0.332932
O	-2.515507	-0.821441	-1.402632
N	-2.618814	1.491825	0.155586
N	-1.714839	2.393308	0.553926
N	-3.012197	3.252088	-1.058053
C	-1.863471	-0.843885	-0.148039
C	-1.828022	-2.249241	0.485961
C	-0.362594	-0.535251	-0.340538
C	-0.701953	-2.968658	-0.285362
C	0.153794	-1.857274	-0.933873
C	-3.142274	-3.029563	0.647777
C	-2.644919	0.155211	0.697439
C	0.397830	-0.171768	0.946405
C	-3.853931	-3.427699	-0.643346
C	-2.888950	-4.272440	1.501840
C	1.800469	0.280852	0.652813
C	-3.379215	2.019530	-0.812077
C	2.022043	1.550059	0.122609
C	2.901684	-0.536362	0.877676
C	3.298307	1.989178	-0.183159
C	4.188873	-0.113441	0.578156
C	-1.989484	3.431399	-0.199427
C	4.378228	1.149370	0.044999
H	-1.465117	-2.092573	1.509647
H	-0.248397	0.295674	-1.042807
H	-1.102020	-3.643821	-1.044131
H	-0.110330	-3.592688	0.384477
H	1.220765	-1.990640	-0.756679
H	0.050821	-1.867927	-2.023057
H	-3.830317	-2.390477	1.214819
H	-2.264099	0.200068	1.715794
H	-3.687859	-0.162573	0.756701
H	0.427068	-1.023952	1.631161
H	-0.115747	0.638152	1.465538
H	-1.985248	-1.284668	-2.055876
H	-4.731417	-4.032884	-0.409829
H	-4.187517	-2.567538	-1.216679
H	-3.216851	-4.036629	-1.287956
H	-2.244140	-4.986333	0.985097
H	-3.823266	-4.787146	1.729321
H	-2.411727	-4.023348	2.451476
H	-4.174075	1.476568	-1.297693
H	1.177007	2.208273	-0.043005
H	2.759547	-1.522829	1.303490
H	3.455338	2.978190	-0.591111
H	5.035805	-0.760267	0.760986
H	-1.437881	4.355032	-0.117628

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	1.729384
O2	C6	1.414093
O2	H35	0.960459
N3	C12	1.442506
N3	C17	1.339050
N3	N4	1.337355
N4	C22	1.311718
N5	C22	1.347343
N5	C17	1.309353
C6	C8	1.544326
C6	C7	1.542154
C6	C12	1.524364
C7	C9	1.542897
C7	C11	1.536992
C7	H24	1.097350
C8	C13	1.538371
C8	C10	1.538326
C8	H25	1.093919
C9	C10	1.545330
C9	H26	1.091618
C9	H27	1.090007
C10	H29	1.094093
C10	H28	1.089776
C11	C15	1.529163
C11	C14	1.527078
C11	H30	1.096983
C12	H32	1.091889
C12	H31	1.088156
C13	C16	1.502816
C13	H33	1.093601
C13	H34	1.090519
C14	H38	1.091874
C14	H36	1.091220
C14	H37	1.086217
C15	H39	1.091992
C15	H41	1.091603
C15	H40	1.090695
C16	C18	1.393233
C16	C19	1.389632
C17	H42	1.078162
C18	C20	1.383896
C18	H43	1.083863
C19	C21	1.387599
C19	H44	1.083807
C20	C23	1.386926
C20	H45	1.081309
C21	C23	1.383764
C21	H46	1.081251
C22	H47	1.078914

Total SCF energy

	Value	Units
Total Energy	-1400.13849113	Eh
Nuclear Repulsion	2114.24238138	Eh
Electronic Energy	-3514.38087250	Eh
One Electron Energy	-6112.43751343	Eh
Two Electron Energy	2598.05664092	Eh
Potential Energy	-2795.39143574	Eh
Kinetic Energy	1395.25294461	Eh
Virial Ratio	2.00350155
Dispersion correction	-0.027006089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.31048	32.72189	-0.58859
y	-32.87566	31.10685	-1.76881
z	4.12904	-3.72337	0.40566
μ [Debye]			4.84923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13849113	Eh
Final Single Point Energy	-1400.16549722
Nuclear Repulsion	2114.24238138	Eh
Dispersion correction	-0.027006089	Eh

Report data

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