dimepiperate_CONF1_octanol

Title:	dimepiperate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF1_octanol
S	0.017512	-1.670171	-0.379315
O	0.218693	0.006587	1.648643
N	2.179885	-0.537621	0.658904
C	4.120129	1.123463	-0.667677
C	3.354267	0.033181	-1.410686
C	3.347232	1.607746	0.555298
C	2.936026	-1.079690	-0.459680
C	2.938978	0.434966	1.437159
C	-1.776180	-1.351129	-0.067339
C	0.840915	-0.593123	0.792549
C	-2.088001	0.134521	-0.140540
C	-2.460392	-2.066996	-1.239548
C	-2.204453	-2.024392	1.230450
C	-2.872701	0.763771	0.820678
C	-1.633362	0.896735	-1.217554
C	-3.184865	2.114255	0.717599
C	-1.940603	2.243939	-1.321693
C	-2.718853	2.862383	-0.351215
H	5.088598	0.725529	-0.346260
H	4.334327	1.958835	-1.337710
H	2.460193	0.452595	-1.882327
H	3.967646	-0.390283	-2.209114
H	3.952424	2.303570	1.140887
H	2.448903	2.149825	0.244276
H	2.369892	-1.848648	-0.981715
H	3.820240	-1.577821	-0.051359
H	3.827751	-0.069426	1.828809
H	2.352250	0.763424	2.290823
H	-2.238179	-3.135787	-1.237846
H	-2.166251	-1.659976	-2.206867
H	-3.541843	-1.953784	-1.144548
H	-1.929815	-3.078848	1.208042
H	-3.289405	-1.976591	1.345053
H	-1.749697	-1.575639	2.110367
H	-3.243535	0.212861	1.674007
H	-1.014205	0.439912	-1.980117
H	-3.790760	2.580273	1.484423
H	-1.567278	2.813301	-2.163665
H	-2.956782	3.915535	-0.428776

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.792007
S1	C9	1.848364
O2	C10	1.216433
N3	C10	1.346767
N3	C7	1.454929
N3	C8	1.458708
C4	C5	1.525556
C4	H20	1.092095
C4	H19	1.095259
C4	C6	1.525637
C5	H21	1.094405
C5	C7	1.522439
C5	H22	1.092265
C6	H24	1.094340
C6	H23	1.092402
C6	C8	1.523077
C7	H26	1.093936
C7	H25	1.088267
C8	H28	1.086681
C8	H27	1.094403
C9	C11	1.519785
C9	C13	1.523469
C9	C12	1.534498
C11	C14	1.391276
C11	C15	1.395574
C12	H29	1.091648
C12	H31	1.091503
C12	H30	1.089904
C13	H32	1.089865
C13	H33	1.092035
C13	H34	1.087399
C14	C16	1.389920
C14	H35	1.081291
C15	H36	1.083303
C15	C17	1.385713
C16	C18	1.385361
C16	H37	1.082728
C17	C18	1.389235
C17	H38	1.082803
C18	H39	1.082476

Solvation input


CPCM Dielectric	-0.02091503Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.53232049	Eh
Nuclear Repulsion	1522.89193052	Eh
Electronic Energy	-2635.42425102	Eh
One Electron Energy	-4545.64620449	Eh
Two Electron Energy	1910.22195348	Eh
Potential Energy	-2221.03246816	Eh
Kinetic Energy	1108.50014766	Eh
Virial Ratio	2.00363750
Dispersion correction	-0.019031294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58504	-5.52301	1.06202
y	0.92945	-1.16132	-0.23187
z	-2.80749	1.88379	-0.92370
μ [Debye]			3.62585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53232049	Eh
Final Single Point Energy	-1112.55135179
CPCM Dielectric	-0.02091503	Eh
Nuclear Repulsion	1522.89193052	Eh
Dispersion correction	-0.019031294	Eh

Report data

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