ipconazole_RSS_CONF6_gas

Title:	ipconazole_RSS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208029
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_RSS_CONF6_gas
Cl	5.256105	0.174051	-0.637895
O	-1.202034	-0.021346	-1.451822
N	-0.273253	1.604612	0.810971
N	0.602256	1.748908	-0.189106
N	1.596324	2.167712	1.768876
C	-1.791969	-0.095743	-0.185020
C	-3.277182	-0.462835	-0.396646
C	-1.253995	-1.254088	0.731115
C	-3.690006	-1.124542	0.910157
C	-2.501351	-2.032983	1.198085
C	-4.213969	0.607353	-0.980464
C	-1.649529	1.253009	0.540793
C	-0.240775	-2.185686	0.061952
C	-4.899641	1.491866	0.060112
C	-5.279061	-0.058194	-1.850576
C	1.133495	-1.604958	-0.128763
C	0.340153	1.857543	1.972863
C	1.663416	-1.376798	-1.394237
C	1.924637	-1.296078	0.973937
C	2.932708	-0.845099	-1.560552
C	3.192765	-0.759687	0.829931
C	1.710748	2.080627	0.430745
C	3.688537	-0.534017	-0.443424
H	-3.224904	-1.267916	-1.142144
H	-0.770397	-0.821851	1.613586
H	-4.629719	-1.673638	0.829906
H	-3.824785	-0.389982	1.710426
H	-2.429637	-2.336441	2.243503
H	-2.603516	-2.951032	0.611971
H	-3.615996	1.245256	-1.640698
H	-2.164647	1.230533	1.501596
H	-2.087608	2.053881	-0.057372
H	-0.638899	-2.532248	-0.893925
H	-0.152418	-3.076192	0.693126
H	-0.375325	0.482071	-1.397306
H	-4.205159	1.999112	0.729493
H	-5.587639	0.915753	0.681696
H	-5.487504	2.268035	-0.431950
H	-5.886652	-0.757066	-1.270670
H	-4.827377	-0.614110	-2.672836
H	-5.956729	0.678822	-2.284164
H	-0.164053	1.814638	2.926394
H	1.072621	-1.612014	-2.270532
H	1.546907	-1.471252	1.974706
H	3.326851	-0.668676	-2.551960
H	3.783492	-0.507499	1.699344
H	2.628969	2.264935	-0.103724

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	1.731025
O2	C6	1.399409
O2	H35	0.969458
N3	C12	1.445945
N3	C17	1.337996
N3	N4	1.336971
N4	C22	1.312634
N5	C22	1.345835
N5	C17	1.309878
C6	C8	1.571777
C6	C7	1.544474
C6	C12	1.538254
C7	C11	1.537438
C7	C9	1.521846
C7	H24	1.098479
C8	C10	1.542931
C8	C13	1.530447
C8	H25	1.095194
C9	C10	1.523505
C9	H27	1.094611
C9	H26	1.091333
C10	H29	1.093975
C10	H28	1.090930
C11	C14	1.528171
C11	C15	1.527897
C11	H30	1.095628
C12	H32	1.091380
C12	H31	1.090410
C13	C16	1.504073
C13	H34	1.095075
C13	H33	1.091929
C14	H37	1.091611
C14	H38	1.090938
C14	H36	1.089805
C15	H39	1.092648
C15	H41	1.091066
C15	H40	1.090492
C16	C19	1.391855
C16	C18	1.390790
C17	H42	1.079484
C18	C20	1.386170
C18	H43	1.082709
C19	C21	1.384414
C19	H44	1.083930
C20	C23	1.384205
C20	H45	1.081371
C21	C23	1.384973
C21	H46	1.080942
C22	H47	1.078312

Total SCF energy

	Value	Units
Total Energy	-1400.14163680	Eh
Nuclear Repulsion	2215.16025782	Eh
Electronic Energy	-3615.30189462	Eh
One Electron Energy	-6314.64294762	Eh
Two Electron Energy	2699.34105300	Eh
Potential Energy	-2795.39943449	Eh
Kinetic Energy	1395.25779769	Eh
Virial Ratio	2.00350031
Dispersion correction	-0.030566617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.52419	48.84464	-1.67955
y	-5.65503	5.29377	-0.36127
z	1.48098	-0.86741	0.61357
μ [Debye]			4.63687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1416368	Eh
Final Single Point Energy	-1400.17220342
Nuclear Repulsion	2215.16025782	Eh
Dispersion correction	-0.030566617	Eh

Report data

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