ipconazole_RRS_CONF55_gas

Title:	ipconazole_RRS_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208339
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_RRS_CONF55_gas
Cl	5.177816	3.646848	-0.179673
O	-1.712543	-1.216733	1.898339
N	-1.181092	-2.731248	-0.594094
N	-0.672693	-3.382741	0.454694
N	0.179460	-4.201739	-1.441924
C	-1.795939	-0.626095	0.632569
C	-2.879337	0.476794	0.678769
C	-0.559940	0.235490	0.281148
C	-2.570934	1.370693	-0.529497
C	-1.060830	1.194265	-0.800769
C	-4.342065	0.045187	0.889392
C	-2.164028	-1.680093	-0.425595
C	0.766812	-0.450466	-0.042774
C	-5.074772	1.091966	1.727993
C	-5.142412	-0.213966	-0.386830
C	1.891451	0.547198	-0.087188
C	-0.664415	-3.237806	-1.718403
C	2.385576	1.031245	-1.292861
C	2.442591	1.044108	1.090734
C	3.392964	1.983374	-1.332440
C	3.450302	1.993678	1.072887
C	0.142342	-4.251470	-0.099293
C	3.919702	2.460980	-0.144722
H	-2.603690	1.042114	1.576835
H	-0.390027	0.820798	1.192959
H	-2.834058	2.409917	-0.331381
H	-3.151020	1.076127	-1.405496
H	-0.891396	0.771702	-1.796190
H	-0.516928	2.138191	-0.780546
H	-4.320935	-0.879334	1.477186
H	-2.306993	-1.225377	-1.406367
H	-3.106665	-2.150508	-0.139600
H	0.715877	-0.968406	-1.002888
H	0.986136	-1.207247	0.714438
H	-1.223025	-2.048768	1.826837
H	-5.085161	2.062916	1.227118
H	-6.112877	0.805657	1.903729
H	-4.600019	1.224390	2.700689
H	-4.663029	-0.913134	-1.071571
H	-5.322497	0.709259	-0.940383
H	-6.118861	-0.631796	-0.137932
H	-0.925482	-2.877653	-2.701893
H	1.980233	0.657876	-2.225632
H	2.080498	0.678976	2.044877
H	3.766299	2.348090	-2.279382
H	3.870883	2.365439	1.997017
H	0.725746	-4.941754	0.489082

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	1.729264
O2	C6	1.399279
O2	H35	0.967999
N3	C12	1.448959
N3	C17	1.337022
N3	N4	1.335241
N4	C22	1.313725
N5	C22	1.344064
N5	C17	1.310623
C6	C8	1.547100
C6	C7	1.546690
C6	C12	1.538217
C7	C11	1.539552
C7	C9	1.534299
C7	H24	1.096399
C8	C10	1.529930
C8	C13	1.528310
C8	H25	1.096748
C9	C10	1.544386
C9	H27	1.091166
C9	H26	1.090170
C10	H28	1.094591
C10	H29	1.089603
C11	C15	1.528548
C11	C14	1.528351
C11	H30	1.095759
C12	H32	1.091626
C12	H31	1.090467
C13	C16	1.504034
C13	H34	1.092790
C13	H33	1.092097
C14	H36	1.092578
C14	H37	1.091109
C14	H38	1.090442
C15	H40	1.091419
C15	H41	1.090864
C15	H39	1.089731
C16	C19	1.392184
C16	C18	1.390003
C17	H42	1.079407
C18	C20	1.386704
C18	H43	1.083406
C19	C21	1.384732
C19	H44	1.083892
C20	C23	1.384281
C20	H45	1.081247
C21	C23	1.386102
C21	H46	1.081254
C22	H47	1.078442

Total SCF energy

	Value	Units
Total Energy	-1400.13991773	Eh
Nuclear Repulsion	2107.56019126	Eh
Electronic Energy	-3507.70010899	Eh
One Electron Energy	-6098.90454650	Eh
Two Electron Energy	2591.20443751	Eh
Potential Energy	-2795.38976968	Eh
Kinetic Energy	1395.24985195	Eh
Virial Ratio	2.00350480
Dispersion correction	-0.026696348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.42257	43.22938	-1.19319
y	-3.95991	4.05650	0.09659
z	1.32861	-1.87945	-0.55085
μ [Debye]			3.34946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13991773	Eh
Final Single Point Energy	-1400.16661408
Nuclear Repulsion	2107.56019126	Eh
Dispersion correction	-0.026696348	Eh

Report data

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