ipconazole_RSR_CONF158_gas

Title:	ipconazole_RSR_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208263
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_CONF158_gas
Cl	5.268699	3.314328	-0.688902
O	-2.012216	-1.188929	1.394133
N	-0.756716	-2.810444	-0.623766
N	0.468107	-2.617770	-1.122491
N	0.451190	-4.410044	0.223022
C	-1.902017	-0.713033	0.073866
C	-3.144013	0.147435	-0.224842
C	-0.708093	0.273992	-0.128052
C	-2.765753	1.507103	0.353600
C	-1.325678	1.691486	-0.111843
C	-4.517989	-0.418843	0.178024
C	-1.846159	-1.903212	-0.894971
C	0.421672	0.116227	0.896575
C	-4.915606	-0.147049	1.626727
C	-5.594534	0.124820	-0.760515
C	1.637836	0.915953	0.519622
C	-0.747185	-3.883249	0.180051
C	2.007022	2.055691	1.222681
C	2.420332	0.530938	-0.567014
C	3.120063	2.800352	0.859598
C	3.534671	1.260744	-0.942920
C	1.157173	-3.600169	-0.589481
C	3.878085	2.396876	-0.225159
H	-3.154632	0.266284	-1.318483
H	-0.274189	0.082867	-1.112318
H	-2.816446	1.482427	1.444053
H	-3.424800	2.309368	0.017612
H	-1.308401	2.119188	-1.116001
H	-0.765102	2.381011	0.520871
H	-4.494749	-1.506922	0.045110
H	-1.745771	-1.561859	-1.924813
H	-2.771215	-2.478162	-0.823151
H	0.727006	-0.932657	0.976522
H	0.073570	0.428357	1.885105
H	-1.160422	-1.520620	1.692784
H	-5.077289	0.918624	1.800825
H	-5.855341	-0.652071	1.856694
H	-4.167445	-0.495738	2.333845
H	-5.652972	1.214057	-0.705162
H	-6.579271	-0.265911	-0.500446
H	-5.398256	-0.142405	-1.800381
H	-1.626755	-4.242237	0.692114
H	1.421792	2.373017	2.077561
H	2.153104	-0.358808	-1.126110
H	3.394419	3.684508	1.418253
H	4.135407	0.948602	-1.786053
H	2.205788	-3.738834	-0.800881

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	1.729330
O2	C6	1.407738
O2	H35	0.961647
N3	C12	1.443436
N3	C17	1.340568
N3	N4	1.336429
N4	C22	1.313019
N5	C22	1.347023
N5	C17	1.309757
C6	C8	1.562192
C6	C7	1.540190
C6	C12	1.535673
C7	C11	1.539734
C7	C9	1.525245
C7	H24	1.100131
C8	C10	1.546274
C8	C13	1.533336
C8	H25	1.092511
C9	C10	1.524615
C9	H26	1.091910
C9	H27	1.091265
C10	H28	1.091586
C10	H29	1.090879
C11	C15	1.528193
C11	C14	1.526667
C11	H30	1.096413
C12	H32	1.091538
C12	H31	1.089575
C13	C16	1.503566
C13	H33	1.095344
C13	H34	1.093523
C14	H36	1.091838
C14	H37	1.091345
C14	H38	1.086897
C15	H39	1.092207
C15	H41	1.091447
C15	H40	1.090877
C16	C19	1.393311
C16	C18	1.389098
C17	H42	1.079224
C18	C20	1.387519
C18	H43	1.083517
C19	C21	1.384079
C19	H44	1.084273
C20	C23	1.383506
C20	H45	1.081249
C21	C23	1.387051
C21	H46	1.081291
C22	H47	1.078662

Total SCF energy

	Value	Units
Total Energy	-1400.14141119	Eh
Nuclear Repulsion	2110.84547984	Eh
Electronic Energy	-3510.98689103	Eh
One Electron Energy	-6105.57862639	Eh
Two Electron Energy	2594.59173536	Eh
Potential Energy	-2795.39379230	Eh
Kinetic Energy	1395.25238111	Eh
Virial Ratio	2.00350405
Dispersion correction	-0.026931929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.83322	45.48749	-1.34572
y	-4.15754	4.31778	0.16024
z	4.58421	-4.68882	-0.10461
μ [Debye]			3.45497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14141119	Eh
Final Single Point Energy	-1400.16834312
Nuclear Repulsion	2110.84547984	Eh
Dispersion correction	-0.026931929	Eh

Report data

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