PERGOLIDE_1

Title:	PERGOLIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285838
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H27N2S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

49
PERGOLIDE_1
C	2.754295	-0.534286	-0.081221
C	3.983648	-1.162463	0.127737
C	4.060494	-2.555763	0.157112
C	2.879699	-3.249016	-0.021778
C	1.642382	-2.605755	-0.225119
C	1.565706	-1.227718	-0.259740
C	2.939027	0.870939	-0.057452
C	4.266913	1.069061	0.166898
H	4.993840	-3.080624	0.312920
H	2.903891	-4.331123	-0.005830
H	0.764202	-3.225527	-0.361861
H	4.832773	1.981956	0.262647
N	4.902587	-0.155087	0.273916
H	5.883267	-0.275677	0.438967
C	0.343648	-0.364824	-0.498397
H	0.265709	-0.169423	-1.574749
C	0.470348	1.028763	0.177664
H	0.537682	0.860702	1.269514
C	1.757281	1.764732	-0.248829
H	1.655137	2.064590	-1.296994
H	1.880189	2.673602	0.336911
C	-0.933557	-1.072055	-0.058610
H	-1.025146	-1.999950	-0.633064
H	-0.839431	-1.350768	0.998905
C	-2.153573	-0.184627	-0.249156
H	-2.317009	-0.007944	-1.316094
C	-1.914157	1.171508	0.409519
H	-2.777736	1.810194	0.230100
H	-1.834976	1.032339	1.506312
C	-3.419297	-0.782167	0.358199
H	-4.299541	-0.171456	0.148148
H	-3.334532	-0.930244	1.435564
S	-3.812356	-2.386812	-0.385014
C	-5.214288	-2.973627	0.568455
H	-6.069347	-2.367800	0.276175
H	-5.391424	-4.009095	0.285855
H	-5.020562	-2.884753	1.633787
N	-0.736375	1.808266	-0.132288
C	-0.667769	3.215127	0.263366
H	0.224624	3.642367	-0.186034
H	-0.553556	3.317393	1.356816
C	-1.846362	4.058532	-0.210208
H	-2.044604	3.821604	-1.258964
H	-2.754282	3.821506	0.349345
C	-1.557083	5.546539	-0.054271
H	-0.699791	5.847351	-0.658471
H	-2.410112	6.148008	-0.366444
H	-1.336883	5.800085	0.984387
H	-2.845099	-3.130533	0.175533

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C7	1.417515
C1	C2	1.396273
C1	C6	1.387610
C2	C3	1.395727
C2	N13	1.371358
C3	C4	1.380898
C3	H9	1.082077
C4	C5	1.409286
C4	H10	1.082495
C5	C6	1.380603
C5	H11	1.083520
C6	C15	1.514916
C7	C19	1.493993
C7	C8	1.361200
C8	N13	1.383500
C8	H12	1.078305
N13	H14	1.001757
C15	C17	1.554090
C15	C22	1.524743
C15	H16	1.096718
C17	C19	1.542642
C17	N38	1.469652
C17	H18	1.106759
C19	H20	1.094988
C19	H21	1.088229
C22	C25	1.520617
C22	H24	1.097670
C22	H23	1.095160
C25	C27	1.526524
C25	C30	1.525776
C25	H26	1.093748
C27	N38	1.444364
C27	H29	1.108419
C27	H28	1.088981
C30	S33	1.811559
C30	H31	1.091750
C30	H32	1.090792
S33	C34	1.794120
S33	H49	1.342729
C34	H35	1.087925
C34	H36	1.087857
C34	H37	1.086444
N38	C39	1.463047
C39	C42	1.524692
C39	H41	1.104145
C39	H40	1.086674
C42	C45	1.523865
C42	H43	1.093309
C42	H44	1.092520
C45	H48	1.091597
C45	H46	1.091098
C45	H47	1.089438

Total SCF energy

	Value	Units
Total Energy	-1247.80760183	Eh
Nuclear Repulsion	1961.13658146	Eh
Electronic Energy	-3208.94418329	Eh
One Electron Energy	-5577.60372381	Eh
Two Electron Energy	2368.65954053	Eh
Potential Energy	-2490.08762615	Eh
Kinetic Energy	1242.28002432	Eh
Virial Ratio	2.00444954
Dispersion correction	-0.023764561	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.90296	16.54352	-5.35943
y	15.18248	-17.76692	-2.58444
z	4.31213	-3.55778	0.75435
μ [Debye]			15.24483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.80760183	Eh
Nuclear Repulsion	1961.13658146	Eh
Zero point vibrational energy	0.43292587	Eh
Dispersion correction	-0.023764561	Eh

Report data

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