ipconazole_RSS_CONF4_gas

Title:	ipconazole_RSS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208033
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_CONF4_gas
Cl	5.240696	0.196920	-0.656963
O	-1.204103	-0.020706	-1.452685
N	-0.270266	1.594190	0.813365
N	0.598575	1.757384	-0.189486
N	1.603076	2.148168	1.768678
C	-1.793606	-0.100359	-0.185824
C	-3.280558	-0.461588	-0.398446
C	-1.257439	-1.263954	0.723895
C	-3.692550	-1.134139	0.903404
C	-2.504832	-2.046321	1.182699
C	-4.215072	0.618372	-0.967837
C	-1.646699	1.245129	0.546596
C	-0.242189	-2.190828	0.050839
C	-4.892754	1.496546	0.083651
C	-5.289546	-0.033302	-1.837258
C	1.129194	-1.604279	-0.141010
C	0.349403	1.830829	1.975437
C	1.657215	-1.377595	-1.407408
C	1.918418	-1.286980	0.960819
C	2.923519	-0.839432	-1.575768
C	3.183375	-0.744016	0.814595
C	1.709223	2.084673	0.428454
C	3.677619	-0.520397	-0.459832
H	-3.232797	-1.258677	-1.152761
H	-0.775632	-0.836980	1.609981
H	-4.633048	-1.681313	0.820726
H	-3.824252	-0.405299	1.709235
H	-2.434374	-2.360996	2.224756
H	-2.607254	-2.957787	0.586648
H	-3.617263	1.259142	-1.625488
H	-2.159013	1.218657	1.508626
H	-2.086061	2.048646	-0.046888
H	-0.641228	-2.535038	-0.905475
H	-0.150299	-3.082948	0.679013
H	-0.378020	0.483892	-1.396823
H	-5.579780	0.916787	0.702916
H	-5.480939	2.277836	-0.399854
H	-4.194845	1.996890	0.754480
H	-4.847735	-0.586652	-2.666481
H	-5.964215	0.712358	-2.260566
H	-5.898853	-0.731302	-1.258124
H	-0.147748	1.769625	2.931649
H	1.066703	-1.618651	-2.282286
H	1.540700	-1.460191	1.961988
H	3.316571	-0.663453	-2.567663
H	3.772194	-0.483467	1.682867
H	2.624117	2.280250	-0.107833

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	1.731073
O2	C6	1.399570
O2	H35	0.969615
N3	C12	1.444845
N3	C17	1.338058
N3	N4	1.336872
N4	C22	1.312443
N5	C22	1.345919
N5	C17	1.309637
C6	C8	1.571311
C6	C7	1.544902
C6	C12	1.538947
C7	C11	1.537477
C7	C9	1.522129
C7	H24	1.098464
C8	C10	1.542267
C8	C13	1.530631
C8	H25	1.095259
C9	C10	1.523403
C9	H27	1.094494
C9	H26	1.091225
C10	H29	1.093863
C10	H28	1.090810
C11	C14	1.528421
C11	C15	1.528092
C11	H30	1.095658
C12	H32	1.091284
C12	H31	1.090261
C13	C16	1.503841
C13	H34	1.094954
C13	H33	1.091902
C14	H36	1.091611
C14	H37	1.090941
C14	H38	1.089694
C15	H41	1.092637
C15	H40	1.091044
C15	H39	1.090415
C16	C19	1.391970
C16	C18	1.390667
C17	H42	1.079466
C18	C20	1.386178
C18	H43	1.082693
C19	C21	1.384308
C19	H44	1.083980
C20	C23	1.384111
C20	H45	1.081348
C21	C23	1.385080
C21	H46	1.080967
C22	H47	1.078372

Total SCF energy

	Value	Units
Total Energy	-1400.14156600	Eh
Nuclear Repulsion	2216.37110821	Eh
Electronic Energy	-3616.51267421	Eh
One Electron Energy	-6317.06249721	Eh
Two Electron Energy	2700.54982300	Eh
Potential Energy	-2795.40341502	Eh
Kinetic Energy	1395.26184902	Eh
Virial Ratio	2.00349735
Dispersion correction	-0.030611945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.48071	48.80314	-1.67757
y	-5.70387	5.33578	-0.36810
z	1.60811	-0.98965	0.61846
μ [Debye]			4.63989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.141566	Eh
Final Single Point Energy	-1400.17217794
Nuclear Repulsion	2216.37110821	Eh
Dispersion correction	-0.030611945	Eh

Report data

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