PERGOLIDE_3

Title:	PERGOLIDE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285836
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_3
C	2.767861	-0.502412	-0.085890
C	4.015896	-1.086328	0.130263
C	4.128762	-2.473322	0.233292
C	2.962727	-3.203690	0.119372
C	1.703483	-2.606756	-0.089822
C	1.595223	-1.236806	-0.198036
C	2.923434	0.904802	-0.137889
C	4.250938	1.150049	0.048210
H	5.078069	-2.965543	0.397546
H	3.013735	-4.281832	0.195668
H	0.836706	-3.250068	-0.165522
H	4.795322	2.080108	0.083378
N	4.912954	-0.048293	0.204036
H	5.900051	-0.137316	0.353978
C	0.335193	-0.433008	-0.455821
H	0.237991	-0.311823	-1.545339
C	0.478576	0.990838	0.140074
H	0.504104	0.921057	1.230861
C	1.718995	1.762469	-0.349811
H	1.594412	2.007638	-1.412519
H	1.828448	2.700358	0.191746
C	-0.916152	-1.132891	0.059474
H	-1.010655	-2.106530	-0.417641
H	-0.812557	-1.322196	1.133167
C	-2.173387	-0.317179	-0.198472
H	-2.321355	-0.224464	-1.282206
C	-2.009628	1.078802	0.373139
H	-2.870412	1.696711	0.134075
H	-1.887521	1.058205	1.458049
C	-3.432615	-0.951266	0.390273
H	-4.287029	-0.283216	0.256769
H	-3.299288	-1.117365	1.463005
S	-3.780222	-2.520900	-0.430005
C	-5.270756	-2.997171	0.451242
H	-6.066349	-2.268075	0.305772
H	-5.589814	-3.949191	0.032213
H	-5.074889	-3.132209	1.513735
N	-0.795287	1.769430	-0.173959
C	-0.744598	3.208584	0.258823
H	0.132694	3.644748	-0.208612
H	-0.587736	3.204085	1.338399
C	-1.967800	4.023219	-0.132984
H	-2.213098	3.838252	-1.183872
H	-2.838172	3.734221	0.455867
C	-1.695671	5.509528	0.074221
H	-0.870619	5.855088	-0.549709
H	-2.575326	6.096571	-0.182190
H	-1.446668	5.724901	1.114162
H	-0.886135	1.769728	-1.190961

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	1.416742
C1	C2	1.394730
C1	C6	1.388161
C2	C3	1.395387
C2	N13	1.373926
C3	C4	1.380599
C3	H9	1.081871
C4	C5	1.409180
C4	H10	1.082041
C5	C6	1.378475
C5	H11	1.082074
C6	C15	1.516648
C7	C19	1.493712
C7	C8	1.362735
C8	N13	1.377886
C8	H12	1.078240
N13	H14	1.002381
C15	C17	1.550157
C15	C22	1.523558
C15	H16	1.100538
C17	C19	1.540792
C17	N38	1.525631
C17	H18	1.093315
C19	H20	1.097714
C19	H21	1.088531
C22	C25	1.520711
C22	H24	1.095164
C22	H23	1.088367
C25	C30	1.527855
C25	C27	1.517339
C25	H26	1.097711
C27	N38	1.500302
C27	H29	1.091954
C27	H28	1.086238
C30	S33	1.804837
C30	H32	1.093672
C30	H31	1.092766
S33	C34	1.795862
C34	H35	1.088903
C34	H37	1.088802
C34	H36	1.087991
N38	C39	1.503673
N38	H49	1.021052
C39	C42	1.520975
C39	H41	1.090922
C39	H40	1.085530
C42	C45	1.525157
C42	H43	1.094874
C42	H44	1.089868
C45	H48	1.090809
C45	H46	1.090601
C45	H47	1.088191

Total SCF energy

	Value	Units
Total Energy	-1247.86182648	Eh
Nuclear Repulsion	1957.82711674	Eh
Electronic Energy	-3205.68894322	Eh
One Electron Energy	-5569.45435060	Eh
Two Electron Energy	2363.76540738	Eh
Potential Energy	-2490.19403867	Eh
Kinetic Energy	1242.33221219	Eh
Virial Ratio	2.00445099
Dispersion correction	-0.024050626	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88713	20.13075	-0.75638
y	19.27960	-16.26688	3.01272
z	3.49565	-3.05195	0.44370
μ [Debye]			7.97553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.86182648	Eh
Final Single Point Energy	-1247.88896005
Nuclear Repulsion	1957.82711674	Eh
Zero point vibrational energy	0.43801578	Eh
Dispersion correction	-0.024050626	Eh


Total enthalpy	-1247.42915558	Eh
Final Gibbs free energy	-1247.49805089	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License