ipconazole_RSR_CONF4_gas

Title:	ipconazole_RSR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208244
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_CONF4_gas
Cl	5.059349	0.400800	1.026456
O	-1.326758	0.080167	1.098178
N	-0.047457	-1.957053	-0.561959
N	0.702115	-1.784054	0.532000
N	1.968371	-2.513221	-1.159651
C	-1.811253	-0.232601	-0.174950
C	-3.364547	-0.105007	-0.174300
C	-1.324304	0.758004	-1.292477
C	-3.646172	1.237813	-0.840650
C	-2.614231	1.266243	-1.957066
C	-4.076894	-0.384647	1.158297
C	-1.465719	-1.686083	-0.538533
C	-0.485417	1.928171	-0.763463
C	-4.107393	0.803570	2.116102
C	-5.503165	-0.866756	0.895196
C	0.899591	1.559537	-0.305561
C	0.728466	-2.389560	-1.562790
C	1.303268	1.732043	1.014352
C	1.827854	1.049992	-1.208691
C	2.581504	1.393743	1.429323
C	3.108600	0.701553	-0.813921
C	1.903601	-2.123367	0.126737
C	3.476173	0.873097	0.510083
H	-3.726573	-0.864864	-0.882581
H	-0.713749	0.228218	-2.031496
H	-3.481201	2.065830	-0.146729
H	-4.671734	1.322825	-1.203792
H	-2.924674	0.589643	-2.759074
H	-2.487441	2.250860	-2.410846
H	-3.541843	-1.198218	1.660012
H	-1.852652	-1.920468	-1.530794
H	-1.939696	-2.368063	0.172371
H	-1.016619	2.443719	0.038435
H	-0.390707	2.652135	-1.578724
H	-0.461649	-0.336264	1.234967
H	-4.527842	0.499386	3.076044
H	-3.115747	1.207357	2.303321
H	-4.739506	1.607945	1.733851
H	-6.022092	-1.086718	1.829325
H	-5.520061	-1.774558	0.289159
H	-6.089921	-0.109183	0.370813
H	0.349391	-2.609417	-2.549312
H	0.602686	2.130418	1.737300
H	1.552203	0.914638	-2.248150
H	2.875765	1.527432	2.461249
H	3.808052	0.287085	-1.526226
H	2.758537	-2.086227	0.782973

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	1.730940
O2	C6	1.397646
O2	H35	0.969814
N3	C12	1.444105
N3	C17	1.338201
N3	N4	1.337361
N4	C22	1.312608
N5	C22	1.345725
N5	C17	1.309648
C6	C8	1.570759
C6	C7	1.558526
C6	C12	1.537594
C7	C11	1.536702
C7	C9	1.525287
C7	H24	1.100049
C8	C10	1.537497
C8	C13	1.533909
C8	H25	1.095262
C9	C10	1.520558
C9	H26	1.092865
C9	H27	1.091273
C10	H28	1.094248
C10	H29	1.091541
C11	C15	1.528365
C11	C14	1.526493
C11	H30	1.095397
C12	H32	1.093222
C12	H31	1.090521
C13	C16	1.504597
C13	H34	1.094415
C13	H33	1.091332
C14	H38	1.092109
C14	H36	1.091235
C14	H37	1.086948
C15	H41	1.092326
C15	H40	1.091637
C15	H39	1.090993
C16	C19	1.391744
C16	C18	1.391001
C17	H42	1.079472
C18	C20	1.385834
C18	H43	1.082669
C19	C21	1.384761
C19	H44	1.083872
C20	C23	1.384380
C20	H45	1.081357
C21	C23	1.384747
C21	H46	1.080923
C22	H47	1.078397

Total SCF energy

	Value	Units
Total Energy	-1400.14092125	Eh
Nuclear Repulsion	2222.11450250	Eh
Electronic Energy	-3622.25542375	Eh
One Electron Energy	-6328.68722877	Eh
Two Electron Energy	2706.43180502	Eh
Potential Energy	-2795.40286647	Eh
Kinetic Energy	1395.26194522	Eh
Virial Ratio	2.00349682
Dispersion correction	-0.030727535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.16356	47.65829	-1.50527
y	4.49842	-4.50054	-0.00212
z	-2.94925	2.09539	-0.85386
μ [Debye]			4.39880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14092125	Eh
Final Single Point Energy	-1400.17164878
Nuclear Repulsion	2222.1145025	Eh
Dispersion correction	-0.030727535	Eh

Report data

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