dimepiperate_CONF4_octanol

Title:	dimepiperate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368385
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_CONF4_octanol
S	-0.035347	-1.479414	0.909084
O	0.342743	-0.567435	-1.538005
N	2.212333	-0.709779	-0.269386
C	4.012504	1.375113	0.566824
C	3.360603	1.379270	-0.812761
C	3.180474	0.581002	1.569183
C	3.039657	-0.039403	-1.265792
C	2.860838	-0.806322	1.028885
C	-1.795100	-1.284472	0.377176
C	0.889562	-0.837488	-0.485491
C	-2.067221	0.140441	-0.074053
C	-2.148218	-2.352835	-0.649493
C	-2.576312	-1.563141	1.667205
C	-1.663525	1.216475	0.717929
C	-2.767982	0.416040	-1.244040
C	-1.941829	2.522354	0.348000
C	-3.052635	1.724768	-1.615640
C	-2.639562	2.784575	-0.824319
H	5.009145	0.927090	0.492320
H	4.157619	2.397501	0.921897
H	2.435790	1.963835	-0.791103
H	4.018402	1.850669	-1.546497
H	3.713396	0.481098	2.517335
H	2.243013	1.104196	1.782140
H	2.537224	-0.046073	-2.229183
H	3.961728	-0.617307	-1.378681
H	3.781393	-1.382219	0.897755
H	2.250627	-1.368029	1.733268
H	-1.616893	-2.224740	-1.589952
H	-3.219788	-2.344501	-0.859007
H	-1.905339	-3.339530	-0.255730
H	-2.339375	-0.853378	2.459698
H	-2.380164	-2.569623	2.041696
H	-3.645394	-1.489331	1.461660
H	-1.109244	1.036417	1.631119
H	-3.095421	-0.385844	-1.891558
H	-1.609846	3.338558	0.977194
H	-3.594157	1.910956	-2.534659
H	-2.854666	3.804277	-1.117254

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	1.792307
S1	C9	1.848691
O2	C10	1.216440
N3	C7	1.458319
N3	C8	1.454437
N3	C10	1.346378
C4	H20	1.091976
C4	C6	1.525651
C4	C5	1.525859
C4	H19	1.095248
C5	C7	1.523442
C5	H22	1.092376
C5	H21	1.094287
C6	H23	1.092236
C6	H24	1.094493
C6	C8	1.522747
C7	H25	1.086557
C7	H26	1.094044
C8	H27	1.093743
C8	H28	1.088130
C9	C13	1.533663
C9	C12	1.523201
C9	C11	1.519222
C11	C14	1.395727
C11	C15	1.391363
C12	H31	1.089774
C12	H30	1.091892
C12	H29	1.087740
C13	H33	1.091661
C13	H34	1.091161
C13	H32	1.089930
C14	H35	1.083312
C14	C16	1.385504
C15	H36	1.081441
C15	C17	1.389922
C16	C18	1.389217
C16	H37	1.082722
C17	C18	1.385644
C17	H38	1.082824
C18	H39	1.082531

Solvation input


CPCM Dielectric	-0.02091805Eh
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	-1112.53215883	Eh
Nuclear Repulsion	1525.89869370	Eh
Electronic Energy	-2638.43085252	Eh
One Electron Energy	-4551.65667044	Eh
Two Electron Energy	1913.22581791	Eh
Potential Energy	-2221.03905455	Eh
Kinetic Energy	1108.50689572	Eh
Virial Ratio	2.00363125
Dispersion correction	-0.019166337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.16114	-5.18756	0.97358
y	2.17148	-2.03122	0.14026
z	2.86656	-1.82957	1.03699
μ [Debye]			3.63297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53215883	Eh
Final Single Point Energy	-1112.55132516
CPCM Dielectric	-0.02091805	Eh
Nuclear Repulsion	1525.8986937	Eh
Dispersion correction	-0.019166337	Eh

Report data

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