ipconazole_RSS_CONF85_gas

Title:	ipconazole_RSS_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208025
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_RSS_CONF85_gas
Cl	4.477549	-4.966214	-0.175654
O	-0.524749	1.914854	-1.472665
N	-1.627583	3.319341	0.902731
N	-1.857063	4.019309	-0.211960
N	-2.996093	4.903639	1.495591
C	-0.918796	1.255425	-0.292824
C	-2.349931	0.687428	-0.481421
C	-0.034109	0.002445	-0.205314
C	-2.112276	-0.549266	-1.379943
C	-0.613860	-0.894201	-1.302027
C	-3.191613	0.384052	0.776015
C	-0.727659	2.181579	0.911763
C	1.470421	0.249812	-0.332718
C	-2.656915	-0.706114	1.702786
C	-4.623828	0.048189	0.359208
C	2.248059	-1.036285	-0.292860
C	-2.313851	3.865220	1.912437
C	2.774083	-1.596802	-1.451385
C	2.433875	-1.721903	0.904486
C	3.459400	-2.801988	-1.426492
C	3.115383	-2.926650	0.951142
C	-2.685249	4.956132	0.188980
C	3.624695	-3.462624	-0.221209
H	-2.923390	1.439376	-1.032806
H	-0.215078	-0.475189	0.762792
H	-2.404081	-0.338863	-2.407865
H	-2.726526	-1.392624	-1.061620
H	-0.437681	-1.948903	-1.090302
H	-0.122908	-0.679136	-2.252749
H	-3.260270	1.306037	1.362289
H	0.299785	2.553343	0.922477
H	-0.895464	1.650142	1.848748
H	1.815985	0.898456	0.478532
H	1.674394	0.780632	-1.263224
H	-1.009560	2.751246	-1.523172
H	-2.487203	-1.648173	1.178408
H	-3.376519	-0.906983	2.497892
H	-1.721889	-0.430294	2.191217
H	-5.264732	-0.075150	1.233238
H	-4.675090	-0.879924	-0.212875
H	-5.054581	0.839112	-0.256203
H	-2.290304	3.476461	2.919110
H	2.648822	-1.083301	-2.396862
H	2.043427	-1.306627	1.826567
H	3.862988	-3.221742	-2.337601
H	3.253354	-3.443996	1.890587
H	-3.075088	5.698768	-0.489038

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	1.729225
O2	C6	1.407887
O2	H35	0.968062
N3	C12	1.450671
N3	C17	1.337331
N3	N4	1.336096
N4	C22	1.313119
N5	C22	1.344103
N5	C17	1.310545
C6	C7	1.551237
C6	C8	1.536323
C6	C12	1.531445
C7	C9	1.547008
C7	C11	1.543247
C7	H24	1.094672
C8	C10	1.530642
C8	C13	1.530043
C8	H25	1.094584
C9	C10	1.539578
C9	H27	1.090819
C9	H26	1.089056
C10	H29	1.091402
C10	H28	1.090075
C11	C15	1.528977
C11	C14	1.527504
C11	H30	1.094754
C12	H31	1.092687
C12	H32	1.090195
C13	C16	1.503448
C13	H33	1.094660
C13	H34	1.090512
C14	H36	1.091444
C14	H37	1.091042
C14	H38	1.090374
C15	H40	1.091467
C15	H39	1.090825
C15	H41	1.090797
C16	C19	1.392206
C16	C18	1.390346
C17	H42	1.079388
C18	C20	1.386633
C18	H43	1.083190
C19	C21	1.384935
C19	H44	1.084037
C20	C23	1.384366
C20	H45	1.081294
C21	C23	1.386028
C21	H46	1.081314
C22	H47	1.078513

Total SCF energy

	Value	Units
Total Energy	-1400.14207991	Eh
Nuclear Repulsion	2097.31759445	Eh
Electronic Energy	-3497.45967437	Eh
One Electron Energy	-6078.58208987	Eh
Two Electron Energy	2581.12241550	Eh
Potential Energy	-2795.39930811	Eh
Kinetic Energy	1395.25722820	Eh
Virial Ratio	2.00350104
Dispersion correction	-0.026803790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49695	30.07091	-0.42603
y	9.79717	-9.76957	0.02761
z	2.36508	-1.76669	0.59839
μ [Debye]			1.86842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14207991	Eh
Final Single Point Energy	-1400.1688837
Nuclear Repulsion	2097.31759445	Eh
Dispersion correction	-0.026803790	Eh

Report data

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