dimepiperate_CONF8_water

Title:	dimepiperate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368367
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_CONF8_water
S	0.049872	-1.377552	1.064632
O	0.232578	-0.745997	-1.488492
N	2.212359	-0.903058	-0.395519
C	3.844675	1.427870	0.071766
C	3.136585	1.195298	-1.259753
C	3.138197	0.698656	1.210752
C	2.936757	-0.292825	-1.511451
C	2.941100	-0.769000	0.863017
C	-1.743402	-1.167955	0.672954
C	0.863808	-0.944746	-0.464337
C	-2.011634	0.210801	0.093868
C	-2.229297	-2.326378	-0.189076
C	-2.412277	-1.270038	2.050490
C	-2.816872	0.388445	-1.026706
C	-1.495861	1.346733	0.720029
C	-3.092890	1.660998	-1.514292
C	-1.768257	2.615992	0.235209
C	-2.567942	2.780433	-0.889155
H	4.874367	1.062596	-0.001841
H	3.906771	2.496530	0.287237
H	2.162323	1.693933	-1.261093
H	3.714674	1.623792	-2.081276
H	3.717174	0.774691	2.133209
H	2.163113	1.155904	1.406296
H	2.408334	-0.477030	-2.442883
H	3.903991	-0.795553	-1.586612
H	3.909121	-1.256883	0.729428
H	2.441477	-1.310735	1.663749
H	-3.315487	-2.291562	-0.291974
H	-1.981068	-3.271991	0.291716
H	-1.794066	-2.327676	-1.185315
H	-3.491774	-1.170485	1.925840
H	-2.079533	-0.489410	2.734092
H	-2.219514	-2.238539	2.515103
H	-3.236117	-0.464222	-1.543001
H	-0.861056	1.243722	1.591600
H	-3.717656	1.770445	-2.391395
H	-1.351429	3.480044	0.736422
H	-2.776644	3.770922	-1.271997

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	1.785374
S1	C9	1.847478
O2	C10	1.219363
N3	C7	1.463708
N3	C8	1.460462
N3	C10	1.350949
C4	H20	1.091933
C4	C6	1.525829
C4	H19	1.095038
C4	C5	1.525917
C5	C7	1.522430
C5	H22	1.092105
C5	H21	1.094452
C6	H23	1.091752
C6	H24	1.094578
C6	C8	1.521112
C7	H25	1.086613
C7	H26	1.092669
C8	H27	1.092218
C8	H28	1.088242
C9	C13	1.534738
C9	C12	1.523527
C9	C11	1.519295
C11	C15	1.395866
C11	C14	1.391277
C12	H30	1.089478
C12	H29	1.091608
C12	H31	1.087161
C13	H34	1.091337
C13	H32	1.091221
C13	H33	1.089684
C14	H35	1.081373
C14	C16	1.390438
C15	H36	1.083155
C15	C17	1.385738
C16	C18	1.385461
C16	H37	1.082414
C17	C18	1.389508
C17	H38	1.082380
C18	H39	1.082217

Solvation input


CPCM Dielectric	-0.02602855Eh
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	-1112.52256913	Eh
Nuclear Repulsion	1534.12869623	Eh
Electronic Energy	-2646.65126536	Eh
One Electron Energy	-4568.27190864	Eh
Two Electron Energy	1921.62064328	Eh
Potential Energy	-2221.03131326	Eh
Kinetic Energy	1108.50874413	Eh
Virial Ratio	2.00362092
Dispersion correction	-0.019585193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74477	-4.71962	1.02516
y	2.74599	-2.45791	0.28808
z	2.11772	-1.04233	1.07539
μ [Debye]			3.84677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52256913	Eh
Final Single Point Energy	-1112.54215432
CPCM Dielectric	-0.02602855	Eh
Nuclear Repulsion	1534.12869623	Eh
Dispersion correction	-0.019585193	Eh

Report data

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