ipconazole_RSR_CONF184_gas

Title:	ipconazole_RSR_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436590
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_RSR_CONF184_gas
Cl	5.384328	2.958368	-1.422681
O	-2.204585	0.505384	1.995005
N	-1.018290	-2.702618	0.592058
N	-1.794375	-3.360850	-0.273023
N	0.341430	-3.992926	-0.514174
C	-1.802340	-0.323120	0.924444
C	-2.780839	-0.241847	-0.270316
C	-0.520223	0.292903	0.342186
C	-2.392704	1.075099	-0.984634
C	-1.028467	1.506413	-0.430264
C	-4.290130	-0.304761	0.016855
C	-1.553227	-1.728735	1.512051
C	0.580665	0.615392	1.351935
C	-5.055209	-0.289034	-1.306948
C	-4.742813	-1.517852	0.829498
C	1.793081	1.200625	0.682022
C	0.253106	-3.096346	0.434822
C	2.630500	0.404647	-0.095123
C	2.095358	2.552910	0.790320
C	3.733572	0.933690	-0.743707
C	3.194503	3.102483	0.147470
C	-0.938655	-4.119340	-0.916180
C	4.009441	2.286410	-0.618032
H	-2.547056	-1.082954	-0.929764
H	-0.123216	-0.422281	-0.389091
H	-3.142232	1.848629	-0.804591
H	-2.356078	0.929336	-2.064416
H	-0.331266	1.810274	-1.210575
H	-1.137951	2.358027	0.244455
H	-4.574169	0.606721	0.561254
H	-2.463696	-2.145525	1.936914
H	-0.841775	-1.633939	2.334098
H	0.878206	-0.286051	1.897742
H	0.196367	1.311139	2.099949
H	-3.134717	0.354679	2.181517
H	-4.825390	-1.181823	-1.892731
H	-6.132114	-0.276790	-1.133796
H	-4.814048	0.580212	-1.918305
H	-4.361345	-2.445113	0.399540
H	-5.832062	-1.578813	0.844506
H	-4.426668	-1.481444	1.873896
H	1.066175	-2.714548	1.034121
H	2.421686	-0.653936	-0.202558
H	1.461134	3.195776	1.388585
H	4.374797	0.300136	-1.340847
H	3.414969	4.156701	0.243404
H	-1.252078	-4.791982	-1.698954

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	1.728960
O2	H35	0.960544
O2	C6	1.412204
N3	C17	1.340221
N3	N4	1.335643
N3	C12	1.442565
N4	C22	1.311951
N5	C22	1.347667
N5	C17	1.308530
C6	C12	1.543727
C6	C7	1.546453
C6	C8	1.536988
C7	C11	1.537656
C7	C9	1.547658
C7	H24	1.094069
C8	C10	1.525647
C8	H25	1.097210
C8	C13	1.528250
C9	C10	1.534438
C9	H26	1.092042
C9	H27	1.090191
C10	H28	1.089636
C10	H29	1.092007
C11	H30	1.099021
C11	C14	1.529068
C11	C15	1.528692
C12	H31	1.087739
C12	H32	1.091289
C13	H34	1.091455
C13	C16	1.503740
C13	H33	1.095005
C14	H38	1.089727
C14	H37	1.090805
C14	H36	1.092259
C15	H41	1.091806
C15	H40	1.091057
C15	H39	1.090960
C16	C18	1.392410
C16	C19	1.389883
C17	H42	1.079820
C18	C20	1.384672
C18	H43	1.084317
C19	H44	1.083253
C19	C21	1.386869
C20	C23	1.386272
C20	H45	1.081266
C21	H46	1.081288
C21	C23	1.384230
C22	H47	1.078618

Total SCF energy

	Value	Units
Total Energy	-1400.14081530	Eh
Nuclear Repulsion	2116.04084596	Eh
Electronic Energy	-3516.18166126	Eh
One Electron Energy	-6115.98158703	Eh
Two Electron Energy	2599.79992577	Eh
Potential Energy	-2795.39297864	Eh
Kinetic Energy	1395.25216335	Eh
Virial Ratio	2.00350378
Dispersion correction	-0.027378237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.39980	42.11881	-1.28099
y	-6.87492	7.13462	0.25970
z	5.03625	-4.31533	0.72092
μ [Debye]			3.79409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1408153	Eh
Final Single Point Energy	-1400.16819353
Nuclear Repulsion	2116.04084596	Eh
Dispersion correction	-0.027378237	Eh

Report data

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