ipconazole_RSR_CONF45_gas

Title:	ipconazole_RSR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208242
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_CONF45_gas
Cl	2.563180	4.726378	1.952792
O	-0.360270	-1.488243	0.855904
N	-1.165690	-3.399290	-1.231646
N	-0.239491	-3.939599	-0.433880
N	-0.350640	-5.074820	-2.355035
C	-1.028805	-1.082297	-0.305421
C	-1.971741	0.133388	-0.002337
C	-0.067374	-0.613933	-1.447031
C	-1.414852	1.295385	-0.830139
C	-0.753096	0.625992	-2.025245
C	-2.210104	0.461403	1.476700
C	-1.917467	-2.231417	-0.822294
C	1.398905	-0.381897	-1.028869
C	-2.980046	1.774482	1.611422
C	-2.974737	-0.644797	2.198997
C	1.710717	0.873805	-0.259380
C	-1.215152	-4.089861	-2.375830
C	1.612820	0.942267	1.128823
C	2.113930	2.021476	-0.936982
C	1.874474	2.118942	1.811813
C	2.374456	3.209282	-0.271497
C	0.224848	-4.939235	-1.148230
C	2.245485	3.252065	1.105948
H	-2.959823	-0.108285	-0.422316
H	-0.009171	-1.390545	-2.216782
H	-0.679740	1.860564	-0.253424
H	-2.193767	1.998721	-1.127194
H	-1.515932	0.325931	-2.750960
H	-0.065443	1.284172	-2.558923
H	-1.239627	0.592575	1.963846
H	-2.486332	-1.902684	-1.692718
H	-2.632415	-2.519963	-0.048149
H	1.979693	-0.358721	-1.954731
H	1.758146	-1.254224	-0.481026
H	-0.015631	-2.384812	0.718495
H	-3.940330	1.727371	1.090852
H	-3.190182	1.989257	2.660196
H	-2.427074	2.624947	1.213548
H	-3.951131	-0.810444	1.734470
H	-3.159198	-0.371052	3.239083
H	-2.432021	-1.587398	2.204341
H	-1.887957	-3.845278	-3.183506
H	1.309795	0.067755	1.686197
H	2.231482	1.992589	-2.013868
H	1.790141	2.153824	2.889416
H	2.681562	4.089583	-0.819171
H	1.003448	-5.588747	-0.780654

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	1.729646
O2	C6	1.400145
O2	H35	0.970306
N3	C12	1.447987
N3	C17	1.337345
N3	N4	1.336491
N4	C22	1.313461
N5	C22	1.343856
N5	C17	1.310709
C6	C7	1.568081
C6	C8	1.564285
C6	C12	1.541867
C7	C11	1.533611
C7	C9	1.531541
C7	H24	1.100497
C8	C13	1.542295
C8	C10	1.530346
C8	H25	1.095002
C9	C10	1.521278
C9	H26	1.091979
C9	H27	1.090702
C10	H28	1.094814
C10	H29	1.091274
C11	C14	1.528116
C11	C15	1.526452
C11	H30	1.093775
C12	H32	1.092570
C12	H31	1.090555
C13	C16	1.505366
C13	H33	1.093194
C13	H34	1.090936
C14	H36	1.093324
C14	H37	1.090969
C14	H38	1.089666
C15	H39	1.093878
C15	H40	1.091211
C15	H41	1.087688
C16	C18	1.393334
C16	C19	1.392435
C17	H42	1.079272
C18	C20	1.385461
C18	H43	1.080399
C19	C21	1.386228
C19	H44	1.083668
C20	C23	1.385591
C20	H45	1.081461
C21	C23	1.384131
C21	H46	1.081291
C22	H47	1.078516

Total SCF energy

	Value	Units
Total Energy	-1400.14046551	Eh
Nuclear Repulsion	2168.73646151	Eh
Electronic Energy	-3568.87692702	Eh
One Electron Energy	-6221.71555621	Eh
Two Electron Energy	2652.83862919	Eh
Potential Energy	-2795.39218295	Eh
Kinetic Energy	1395.25171744	Eh
Virial Ratio	2.00350385
Dispersion correction	-0.028758193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.28617	23.37878	-0.90739
y	-7.83645	7.58157	-0.25488
z	-3.49305	2.67684	-0.81620
μ [Debye]			3.16912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14046551	Eh
Final Single Point Energy	-1400.1692237
Nuclear Repulsion	2168.73646151	Eh
Dispersion correction	-0.028758193	Eh

Report data

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