PERGOLIDE_2

Title:	PERGOLIDE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285837
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_2
C	2.771765	-0.516362	-0.091727
C	4.013847	-1.122505	0.104967
C	4.108831	-2.513181	0.177595
C	2.932354	-3.225557	0.054064
C	1.681795	-2.604445	-0.137297
C	1.587863	-1.229502	-0.216437
C	2.938532	0.891158	-0.114761
C	4.268969	1.112582	0.069338
H	5.052325	-3.021703	0.326484
H	2.970021	-4.306076	0.107457
H	0.807194	-3.237797	-0.223705
H	4.824883	2.034915	0.124351
N	4.923223	-0.099775	0.196130
H	5.908920	-0.203186	0.341578
C	0.349821	-0.389061	-0.452900
H	0.249849	-0.223840	-1.532847
C	0.474615	1.024159	0.182171
H	0.571648	0.885861	1.275679
C	1.740294	1.764629	-0.297562
H	1.605820	2.036098	-1.349883
H	1.867428	2.689813	0.261141
C	-0.909066	-1.098257	0.032098
H	-1.005124	-2.051941	-0.495876
H	-0.799489	-1.337478	1.096654
C	-2.139248	-0.227427	-0.168789
H	-2.305290	-0.064251	-1.239278
C	-1.908313	1.143077	0.461883
H	-2.782452	1.768933	0.288021
H	-1.806885	1.022380	1.558649
C	-3.401746	-0.826765	0.442153
H	-4.288411	-0.220188	0.258644
H	-3.290663	-0.989063	1.516602
S	-3.721416	-2.481222	-0.224169
C	-5.440026	-2.795782	0.182263
H	-6.069809	-1.963110	-0.117799
H	-5.732382	-3.714020	-0.322541
H	-5.482256	-2.947463	1.259018
N	-0.749341	1.782873	-0.116184
C	-0.688430	3.197444	0.252570
H	0.188706	3.626403	-0.224279
H	-0.550909	3.320674	1.341058
C	-1.886539	4.019718	-0.208928
H	-2.104508	3.763423	-1.249281
H	-2.779459	3.782153	0.374092
C	-1.610892	5.513236	-0.083589
H	-0.770195	5.813442	-0.710953
H	-2.477159	6.100282	-0.386705
H	-1.371191	5.786041	0.945799
H	-3.859261	-2.155283	-1.520840

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	1.417552
C1	C2	1.396018
C1	C6	1.387712
C2	C3	1.395807
C2	N13	1.371587
C3	C4	1.380883
C3	H9	1.082101
C4	C5	1.409360
C4	H10	1.082493
C5	C6	1.380418
C5	H11	1.083295
C6	C15	1.514927
C7	C19	1.494036
C7	C8	1.361243
C8	N13	1.383450
C8	H12	1.078316
N13	H14	1.001722
C15	C17	1.554374
C15	C22	1.524132
C15	H16	1.097077
C17	C19	1.542849
C17	N38	1.470623
C17	H18	1.106482
C19	H20	1.095061
C19	H21	1.088245
C22	C25	1.520542
C22	H24	1.096592
C22	H23	1.094302
C25	C27	1.526224
C25	C30	1.525240
C25	H26	1.095510
C27	N38	1.444547
C27	H29	1.108039
C27	H28	1.089056
C30	S33	1.812016
C30	H32	1.092301
C30	H31	1.089856
S33	C34	1.793810
S33	H49	1.344096
C34	H37	1.088206
C34	H36	1.087870
C34	H35	1.086281
N38	C39	1.463113
C39	C42	1.524657
C39	H41	1.104040
C39	H40	1.086627
C42	C45	1.523905
C42	H43	1.093404
C42	H44	1.092545
C45	H48	1.091567
C45	H46	1.091092
C45	H47	1.089459

Total SCF energy

	Value	Units
Total Energy	-1247.80731068	Eh
Nuclear Repulsion	1960.26475604	Eh
Electronic Energy	-3208.07206672	Eh
One Electron Energy	-5576.03637393	Eh
Two Electron Energy	2367.96430720	Eh
Potential Energy	-2490.08606604	Eh
Kinetic Energy	1242.27875536	Eh
Virial Ratio	2.00445033
Dispersion correction	-0.023663713	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.63461	17.83755	-5.79706
y	16.41569	-18.70982	-2.29413
z	1.77186	-1.66258	0.10928
μ [Debye]			15.84925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.80731068	Eh
Final Single Point Energy	-1247.83430454
Nuclear Repulsion	1960.26475604	Eh
Zero point vibrational energy	0.4329177	Eh
Dispersion correction	-0.023663713	Eh


Total enthalpy	-1247.37944167	Eh
Final Gibbs free energy	-1247.44851531	Eh

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