esprocarb_CONF171_octanol

Title:	esprocarb_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368055
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF171_octanol
S	-0.648845	0.301449	-0.410731
O	0.960898	-1.369574	0.815184
N	2.009464	0.152814	-0.504912
C	3.363952	-0.355951	-0.215465
C	3.737883	-0.394444	1.277311
C	3.597970	-1.677011	-0.941865
C	5.230290	-0.685594	1.428127
C	3.397073	0.909710	1.988907
C	1.914513	1.215934	-1.497446
C	0.931520	-0.426421	0.044006
C	2.021498	2.612355	-0.912280
C	-1.771561	-0.805660	0.502753
C	-3.176401	-0.402218	0.168299
C	-3.836590	0.561232	0.926004
C	-3.835641	-0.976212	-0.915682
C	-5.136321	0.935545	0.614258
C	-5.135347	-0.604122	-1.228743
C	-5.789369	0.352808	-0.463800
H	4.025931	0.389309	-0.666111
H	3.194648	-1.206212	1.764620
H	4.656777	-1.934232	-0.957983
H	3.060029	-2.502701	-0.474802
H	3.271657	-1.605585	-1.981025
H	5.502877	-1.674927	1.059576
H	5.839532	0.049206	0.894699
H	5.521002	-0.648635	2.479595
H	2.331422	1.142420	1.962112
H	3.685565	0.854310	3.040395
H	3.933146	1.755829	1.550249
H	2.711044	1.055453	-2.225926
H	0.989176	1.112004	-2.066653
H	1.222510	2.811559	-0.197183
H	2.976114	2.762387	-0.407030
H	1.949036	3.353925	-1.709155
H	-1.580664	-0.714084	1.571065
H	-1.580999	-1.834919	0.202272
H	-3.331917	1.018034	1.769587
H	-3.329594	-1.723928	-1.515501
H	-5.640559	1.681087	1.216007
H	-5.638857	-1.063554	-2.069965
H	-6.805111	0.640290	-0.704530

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	1.798370
S1	C12	1.822261
O2	C10	1.218653
N3	C4	1.475554
N3	C10	1.341189
N3	C9	1.457520
C4	C6	1.525654
C4	C5	1.539379
C4	H19	1.093943
C5	C7	1.528003
C5	H20	1.091578
C5	C8	1.524250
C6	H21	1.089722
C6	H23	1.091529
C6	H22	1.090547
C7	H25	1.093459
C7	H24	1.090373
C7	H26	1.091542
C8	H28	1.091753
C8	H27	1.091093
C8	H29	1.093486
C9	H31	1.091351
C9	H30	1.091283
C9	C11	1.517846
C11	H34	1.090957
C11	H33	1.090449
C11	H32	1.090609
C12	C13	1.499400
C12	H35	1.089091
C12	H36	1.089026
C13	C15	1.392509
C13	C14	1.392193
C14	H37	1.083972
C14	C16	1.388019
C15	H38	1.083949
C15	C17	1.387694
C16	H39	1.082678
C16	C18	1.388619
C17	H40	1.082707
C17	C18	1.388740
C18	H41	1.082741

Solvation input


CPCM Dielectric	-0.02018863Eh
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	-1113.73752354	Eh
Nuclear Repulsion	1463.13695421	Eh
Electronic Energy	-2576.87447776	Eh
One Electron Energy	-4426.69395426	Eh
Two Electron Energy	1849.81947650	Eh
Potential Energy	-2223.36783559	Eh
Kinetic Energy	1109.63031205	Eh
Virial Ratio	2.00370142
Dispersion correction	-0.019046605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66425	-25.02290	0.64135
y	3.72223	-2.84967	0.87256
z	2.02030	-2.88582	-0.86552
μ [Debye]			3.52369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73752354	Eh
Final Single Point Energy	-1113.75657015
CPCM Dielectric	-0.02018863	Eh
Nuclear Repulsion	1463.13695421	Eh
Dispersion correction	-0.019046605	Eh

Report data

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