dimepiperate_CONF7_octanol

Title:	dimepiperate_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368382
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_CONF7_octanol
S	0.017778	-1.604839	-0.423489
O	0.225346	0.087664	1.591186
N	2.188202	-0.513572	0.637615
C	4.272011	1.022627	-0.620843
C	3.482022	1.561476	0.567604
C	3.469197	-0.022634	-1.388653
C	2.967823	0.423027	1.438784
C	2.952657	-1.104068	-0.449757
C	-1.774675	-1.335530	-0.065717
C	0.846956	-0.536418	0.751986
C	-2.136687	0.138683	-0.134607
C	-2.466695	-2.076330	-1.217835
C	-2.147224	-2.017235	1.244770
C	-1.731510	0.912956	-1.222568
C	-2.922437	0.743382	0.841554
C	-2.087369	2.248302	-1.323694
C	-3.283519	2.081818	0.741448
C	-2.866284	2.842444	-0.338651
H	4.564881	1.838520	-1.285122
H	5.200108	0.567098	-0.259136
H	4.104382	2.223237	1.174293
H	2.631967	2.155082	0.217822
H	2.619515	0.447324	-1.893122
H	4.084285	-0.486221	-2.163023
H	3.808412	-0.126466	1.874222
H	2.363947	0.793825	2.262607
H	2.362742	-1.841328	-0.990817
H	3.792326	-1.649693	-0.008807
H	-3.548292	-1.994395	-1.096308
H	-2.212909	-3.138067	-1.217826
H	-2.208941	-1.664950	-2.193723
H	-1.837903	-3.061924	1.219276
H	-3.229912	-2.005115	1.386402
H	-1.686321	-1.548904	2.111309
H	-1.112971	0.475453	-1.996835
H	-3.256591	0.182966	1.703823
H	-1.751492	2.827487	-2.174682
H	-3.889354	2.528856	1.519552
H	-3.142732	3.886300	-0.413930

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	1.791871
S1	C9	1.847543
O2	C10	1.216608
N3	C10	1.346307
N3	C8	1.454460
N3	C7	1.458389
C4	H19	1.092118
C4	H20	1.095309
C4	C5	1.525401
C4	C6	1.525324
C5	H22	1.094216
C5	H21	1.092397
C5	C7	1.522965
C6	H24	1.092197
C6	C8	1.522445
C6	H23	1.094216
C7	H26	1.086665
C7	H25	1.094595
C8	H27	1.088255
C8	H28	1.094161
C9	C11	1.519573
C9	C13	1.523447
C9	C12	1.534618
C11	C15	1.391386
C11	C14	1.395466
C12	H30	1.091647
C12	H29	1.091483
C12	H31	1.089967
C13	H32	1.089819
C13	H33	1.091980
C13	H34	1.087500
C14	H35	1.083277
C14	C16	1.385645
C15	H36	1.081311
C15	C17	1.389897
C16	C18	1.389253
C16	H37	1.082797
C17	C18	1.385370
C17	H38	1.082740
C18	H39	1.082463

Solvation input


CPCM Dielectric	-0.02108676Eh
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	-1112.53258991	Eh
Nuclear Repulsion	1517.05489779	Eh
Electronic Energy	-2629.58748770	Eh
One Electron Energy	-4533.99704500	Eh
Two Electron Energy	1904.40955730	Eh
Potential Energy	-2221.03291623	Eh
Kinetic Energy	1108.50032632	Eh
Virial Ratio	2.00363758
Dispersion correction	-0.018775300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09242	-5.99489	1.09753
y	0.29311	-0.63419	-0.34108
z	-2.37937	1.52630	-0.85307
μ [Debye]			3.63808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.53258991	Eh
Final Single Point Energy	-1112.55136521
CPCM Dielectric	-0.02108676	Eh
Nuclear Repulsion	1517.05489779	Eh
Dispersion correction	-0.018775300	Eh

Report data

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