ipconazole_RRR_CONF21_gas

Title:	ipconazole_RRR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208468
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_CONF21_gas
Cl	5.969143	1.726559	-0.164805
O	-2.525045	-0.926433	-1.531069
N	-2.589000	1.406500	0.335703
N	-2.832527	1.812510	-0.913660
N	-2.322236	3.565698	0.375883
C	-1.876609	-0.885215	-0.285307
C	-1.737037	-2.347930	0.207351
C	-0.406865	-0.430102	-0.473796
C	-0.414030	-2.843422	-0.435322
C	0.196318	-1.645573	-1.171036
C	-2.903939	-3.306686	-0.076604
C	-2.660917	0.002588	0.694174
C	0.326524	-0.110678	0.839979
C	-2.614414	-4.660582	0.572636
C	-4.266835	-2.811235	0.395922
C	1.740402	0.343181	0.611376
C	-2.287779	2.467981	1.091584
C	1.998211	1.625011	0.132599
C	2.822192	-0.497106	0.846742
C	3.291121	2.057373	-0.109203
C	4.124390	-0.082518	0.611117
C	-2.657558	3.112148	-0.844688
C	4.350623	1.196127	0.131454
H	-1.608121	-2.315243	1.297721
H	-0.363347	0.459913	-1.110185
H	-0.592298	-3.671492	-1.122728
H	0.264610	-3.226108	0.329658
H	1.286609	-1.645210	-1.157268
H	-0.106324	-1.652033	-2.217561
H	-2.959045	-3.450038	-1.159842
H	-2.273323	-0.089663	1.708592
H	-3.708417	-0.294322	0.719594
H	0.327513	-0.981746	1.501279
H	-0.194856	0.681292	1.381654
H	-2.674323	-0.015008	-1.820994
H	-2.578958	-4.572656	1.661620
H	-3.395141	-5.382855	0.329995
H	-1.666177	-5.088586	0.247097
H	-4.254501	-2.547795	1.457262
H	-5.017855	-3.593222	0.272341
H	-4.609073	-1.950254	-0.175095
H	-2.056906	2.397318	2.143779
H	1.173754	2.305185	-0.050277
H	2.649591	-1.497938	1.224659
H	3.475386	3.056969	-0.477888
H	4.954907	-0.748274	0.800914
H	-2.779646	3.750171	-1.705631

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	1.728796
O2	C6	1.405024
O2	H35	0.968006
N3	C12	1.450739
N3	C17	1.337472
N3	N4	1.336060
N4	C22	1.313176
N5	C22	1.344597
N5	C17	1.310877
C6	C8	1.550098
C6	C7	1.549751
C6	C12	1.537113
C7	C9	1.552059
C7	C11	1.536719
C7	H24	1.098451
C8	C13	1.538147
C8	C10	1.525563
C8	H25	1.094994
C9	C10	1.532528
C9	H27	1.091877
C9	H26	1.090874
C10	H28	1.090378
C10	H29	1.089426
C11	C14	1.529174
C11	C15	1.525201
C11	H30	1.094071
C12	H31	1.089855
C12	H32	1.089063
C13	C16	1.502431
C13	H33	1.093654
C13	H34	1.092001
C14	H36	1.093103
C14	H37	1.090911
C14	H38	1.090099
C15	H39	1.093616
C15	H40	1.091241
C15	H41	1.088336
C16	C18	1.392401
C16	C19	1.389874
C17	H42	1.079542
C18	C20	1.384565
C18	H43	1.084348
C19	C21	1.386767
C19	H44	1.083641
C20	C23	1.386436
C20	H45	1.081237
C21	C23	1.384266
C21	H46	1.081209
C22	H47	1.078518

Total SCF energy

	Value	Units
Total Energy	-1400.14302133	Eh
Nuclear Repulsion	2121.78449011	Eh
Electronic Energy	-3521.92751144	Eh
One Electron Energy	-6127.42205338	Eh
Two Electron Energy	2605.49454194	Eh
Potential Energy	-2795.39455142	Eh
Kinetic Energy	1395.25153009	Eh
Virial Ratio	2.00350581
Dispersion correction	-0.027087909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.15255	32.58270	-0.56985
y	-30.83739	30.07861	-0.75878
z	3.78007	-3.00267	0.77739
μ [Debye]			3.11804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14302133	Eh
Final Single Point Energy	-1400.17010924
Nuclear Repulsion	2121.78449011	Eh
Dispersion correction	-0.027087909	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License