PERGOLIDE_4

Title:	PERGOLIDE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285835
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H27N2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

49
PERGOLIDE_4
C	2.721016	-0.530589	-0.088150
C	3.930443	-1.148969	0.117688
C	4.067784	-2.511604	0.207643
C	2.877166	-3.228872	0.078054
C	1.645366	-2.608999	-0.124411
C	1.536265	-1.221605	-0.217046
C	2.883043	0.908698	-0.127240
C	4.171168	1.196277	0.056603
H	5.012271	-3.013183	0.369239
H	2.914049	-4.308081	0.141912
H	0.764593	-3.231379	-0.207120
H	4.725363	2.118436	0.107879
N	4.941999	-0.074194	0.217633
H	5.654293	-0.164658	-0.508561
C	0.285277	-0.408062	-0.455808
H	0.188421	-0.269292	-1.539997
C	0.405244	1.015064	0.153435
H	0.504300	0.895168	1.251548
C	1.672245	1.745900	-0.345609
H	1.564147	1.938065	-1.418198
H	1.799922	2.707448	0.143756
C	-0.966927	-1.117525	0.040456
H	-1.073235	-2.085383	-0.449768
H	-0.874781	-1.315178	1.115137
C	-2.201102	-0.267899	-0.215714
H	-2.330916	-0.159045	-1.297247
C	-1.988078	1.121928	0.362736
H	-2.851496	1.735156	0.118163
H	-1.939387	1.057921	1.466146
C	-3.467537	-0.889478	0.363891
H	-4.317153	-0.226863	0.186113
H	-3.363275	-1.018516	1.444961
S	-3.810132	-2.491401	-0.397270
C	-5.336680	-2.907820	0.452049
H	-6.114587	-2.174626	0.243586
H	-5.659029	-3.875360	0.072761
H	-5.181137	-2.987832	1.527068
N	-0.796600	1.775362	-0.168469
C	-0.736318	3.175201	0.253837
H	0.128463	3.639664	-0.217225
H	-0.588514	3.253805	1.346284
C	-1.944627	4.010416	-0.154627
H	-2.189040	3.785113	-1.195776
H	-2.819465	3.749699	0.442440
C	-1.665019	5.499075	0.010040
H	-0.842257	5.822706	-0.630360
H	-2.539954	6.092812	-0.251600
H	-1.400416	5.741185	1.041304
H	5.422213	-0.098208	1.118412

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	1.448906
C1	C6	1.377589
C1	C2	1.373855
C2	N13	1.479316
C2	C3	1.372490
C3	C4	1.396008
C3	H9	1.081550
C4	C5	1.393760
C4	H10	1.081726
C5	C6	1.394757
C5	H11	1.081646
C6	C15	1.511235
C7	C19	1.488161
C7	C8	1.332579
C8	N13	1.494727
C8	H12	1.077097
N13	H14	1.021227
N13	H49	1.021070
C15	C17	1.552693
C15	C22	1.522377
C15	H16	1.097317
C17	C19	1.545464
C17	N38	1.458117
C17	H18	1.109071
C19	H20	1.095016
C19	H21	1.086441
C22	C25	1.520091
C22	H24	1.096584
C22	H23	1.090124
C25	C30	1.525175
C25	C27	1.520396
C25	H26	1.094721
C27	N38	1.459032
C27	H29	1.106337
C27	H28	1.086902
C30	S33	1.806348
C30	H32	1.093725
C30	H31	1.092022
S33	C34	1.795855
C34	H37	1.089156
C34	H35	1.089114
C34	H36	1.088073
N38	C39	1.463395
C39	C42	1.524611
C39	H41	1.105199
C39	H40	1.088794
C42	C45	1.523615
C42	H43	1.092927
C42	H44	1.090781
C45	H48	1.091850
C45	H46	1.091690
C45	H47	1.089261

Total SCF energy

	Value	Units
Total Energy	-1247.81187950	Eh
Nuclear Repulsion	1956.29693614	Eh
Electronic Energy	-3204.10881564	Eh
One Electron Energy	-5567.61061758	Eh
Two Electron Energy	2363.50180193	Eh
Potential Energy	-2490.10780740	Eh
Kinetic Energy	1242.29592790	Eh
Virial Ratio	2.00444013
Dispersion correction	-0.023601733	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53516	21.34056	5.80540
y	17.91029	-17.82461	0.08567
z	4.41394	-3.64273	0.77121
μ [Debye]			14.88737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.8118795	Eh
Final Single Point Energy	-1247.83844449
Nuclear Repulsion	1956.29693614	Eh
Zero point vibrational energy	0.43623992	Eh
Dispersion correction	-0.023601733	Eh


Total enthalpy	-1247.3803632	Eh
Final Gibbs free energy	-1247.44937036	Eh

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