dimepiperate_CONF11_water

Title:	dimepiperate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368377
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_CONF11_water
S	0.019759	-1.308763	0.925059
O	0.396039	-0.332114	-1.498970
N	2.288328	-0.816012	-0.349314
C	4.131139	1.197812	0.579831
C	3.477206	1.278368	-0.796219
C	3.286723	0.372880	1.546070
C	3.133829	-0.112137	-1.312139
C	2.950720	-0.981029	0.939376
C	-1.737572	-1.221913	0.365669
C	0.949151	-0.732994	-0.488795
C	-2.115170	0.184647	-0.064995
C	-1.994075	-2.296677	-0.683301
C	-2.517930	-1.579666	1.637424
C	-1.794623	1.277328	0.741905
C	-2.845138	0.419630	-1.226166
C	-2.185011	2.560914	0.396405
C	-3.240867	1.705973	-1.573698
C	-2.911618	2.783197	-0.766804
H	5.117741	0.733708	0.481031
H	4.296019	2.199226	0.981461
H	2.563300	1.877305	-0.743985
H	4.141191	1.771343	-1.509157
H	3.817122	0.220928	2.487966
H	2.358019	0.900359	1.782617
H	2.644514	-0.074133	-2.281395
H	4.044841	-0.702334	-1.437618
H	3.865396	-1.551808	0.763775
H	2.347745	-1.585630	1.614565
H	-3.061166	-2.369756	-0.900049
H	-1.674638	-3.266497	-0.303867
H	-1.471673	-2.109049	-1.618556
H	-2.343446	-0.870385	2.446306
H	-2.259962	-2.578062	1.994555
H	-3.585231	-1.573073	1.410864
H	-1.222139	1.128077	1.649071
H	-3.113337	-0.396724	-1.882558
H	-1.919029	3.391208	1.037784
H	-3.804775	1.861231	-2.484508
H	-3.215296	3.785335	-1.039289

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	1.787250
S1	C9	1.846259
O2	C10	1.219463
N3	C8	1.458326
N3	C7	1.461966
N3	C10	1.348978
C4	H20	1.091477
C4	C6	1.525506
C4	C5	1.525658
C4	H19	1.094777
C5	H22	1.091870
C5	H21	1.093928
C5	C7	1.522362
C6	H23	1.091595
C6	H24	1.093929
C6	C8	1.521199
C7	H25	1.086430
C7	H26	1.092712
C8	H27	1.092363
C8	H28	1.088578
C9	C13	1.534375
C9	C12	1.523565
C9	C11	1.518704
C11	C14	1.395632
C11	C15	1.391542
C12	H30	1.089294
C12	H29	1.091331
C12	H31	1.087571
C13	H32	1.089869
C13	H34	1.091102
C13	H33	1.091277
C14	H35	1.083035
C14	C16	1.385412
C15	H36	1.081302
C15	C17	1.389985
C16	C18	1.389397
C16	H37	1.082359
C17	C18	1.385603
C17	H38	1.082438
C18	H39	1.082012

Solvation input


CPCM Dielectric	-0.02655809Eh
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	-1112.52314893	Eh
Nuclear Repulsion	1520.85355969	Eh
Electronic Energy	-2633.37670861	Eh
One Electron Energy	-4541.77535887	Eh
Two Electron Energy	1908.39865026	Eh
Potential Energy	-2221.04305157	Eh
Kinetic Energy	1108.51990265	Eh
Virial Ratio	2.00361134
Dispersion correction	-0.018953825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65831	-5.63469	1.02363
y	0.73908	-0.90753	-0.16845
z	2.63715	-1.53497	1.10218
μ [Debye]			3.84727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52314893	Eh
Final Single Point Energy	-1112.54210275
CPCM Dielectric	-0.02655809	Eh
Nuclear Repulsion	1520.85355969	Eh
Dispersion correction	-0.018953825	Eh

Report data

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