dimepiperate_CONF1_water

Title:	dimepiperate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368379
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_water
S	0.054175	-1.608857	-0.409300
O	0.253095	0.102623	1.589476
N	2.226651	-0.621355	0.739836
C	4.043387	1.105991	-0.685482
C	3.288859	-0.020997	-1.384321
C	3.310577	1.569796	0.570104
C	2.969027	-1.139815	-0.403922
C	2.987937	0.387861	1.474147
C	-1.739910	-1.312254	-0.086616
C	0.878682	-0.567791	0.785397
C	-2.077033	0.166945	-0.153982
C	-2.418811	-2.034806	-1.257245
C	-2.151252	-1.996178	1.210534
C	-2.870331	0.777520	0.812554
C	-1.644111	0.939264	-1.232654
C	-3.216322	2.120038	0.709703
C	-1.985949	2.278264	-1.336967
C	-2.775641	2.877915	-0.363368
H	5.040151	0.748953	-0.406979
H	4.191132	1.943756	-1.369411
H	2.355632	0.356784	-1.813920
H	3.879720	-0.424919	-2.208860
H	3.917506	2.288747	1.124177
H	2.380497	2.078327	0.298557
H	2.429671	-1.954016	-0.884580
H	3.892554	-1.579158	-0.019920
H	3.910669	-0.086268	1.817092
H	2.440809	0.695958	2.360722
H	-2.182719	-3.100171	-1.256612
H	-2.132911	-1.621738	-2.224130
H	-3.500230	-1.934712	-1.156696
H	-1.862655	-3.046201	1.181378
H	-3.235446	-1.961106	1.330145
H	-1.698947	-1.544707	2.090746
H	-3.225685	0.217130	1.666292
H	-1.019342	0.495489	-1.998251
H	-3.830575	2.571355	1.478256
H	-1.632008	2.855700	-2.181369
H	-3.042059	3.923862	-0.442109

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	1.786318
S1	C9	1.846846
O2	C10	1.219572
N3	C7	1.458803
N3	C10	1.349802
N3	C8	1.461946
C4	H20	1.091530
C4	H19	1.094796
C4	C6	1.525982
C4	C5	1.525710
C5	C7	1.521587
C5	H22	1.091849
C5	H21	1.094617
C6	H24	1.094253
C6	H23	1.091902
C6	C8	1.522616
C7	H26	1.092420
C7	H25	1.088513
C8	H28	1.086411
C8	H27	1.092632
C9	C11	1.518624
C9	C13	1.523008
C9	C12	1.534067
C11	C14	1.391515
C11	C15	1.395504
C12	H29	1.091211
C12	H31	1.090686
C12	H30	1.089601
C13	H32	1.089351
C13	H33	1.091336
C13	H34	1.087740
C14	C16	1.390195
C14	H35	1.081287
C15	H36	1.083241
C15	C17	1.385877
C16	C18	1.385662
C16	H37	1.082436
C17	C18	1.389637
C17	H38	1.082461
C18	H39	1.082212

Solvation input


CPCM Dielectric	-0.02639656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.52290735	Eh
Nuclear Repulsion	1525.93947768	Eh
Electronic Energy	-2638.46238503	Eh
One Electron Energy	-4551.93248821	Eh
Two Electron Energy	1913.47010318	Eh
Potential Energy	-2221.03646373	Eh
Kinetic Energy	1108.51355639	Eh
Virial Ratio	2.00361687
Dispersion correction	-0.019168440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40909	-5.32941	1.07967
y	0.59914	-0.98554	-0.38640
z	-2.70699	1.71709	-0.98990
μ [Debye]			3.85055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52290735	Eh
Final Single Point Energy	-1112.54207579
CPCM Dielectric	-0.02639656	Eh
Nuclear Repulsion	1525.93947768	Eh
Dispersion correction	-0.019168440	Eh

Report data

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