prosulfocarb_CONF154_octanol

Title:	prosulfocarb_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366023
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF154_octanol
S	-0.279896	-1.475386	-1.594368
O	-0.346995	1.150916	-1.698762
N	-2.027959	0.237469	-0.502303
C	-2.582867	1.562547	-0.236493
C	-2.693384	-0.901818	0.112281
C	-1.843311	2.365315	0.828364
C	-2.487751	-1.003574	1.618710
C	-0.912210	0.172831	-1.245110
C	-2.461556	3.744586	0.997290
C	-1.035810	-1.155657	2.041811
C	1.461285	-1.058259	-1.925488
C	2.199771	-0.695580	-0.672091
C	2.526743	-1.681958	0.257739
C	2.544960	0.623992	-0.396778
C	3.178738	-1.356879	1.436381
C	3.194835	0.952481	0.786881
C	3.511632	-0.034848	1.707196
H	-3.620184	1.416173	0.070163
H	-2.613320	2.129073	-1.169489
H	-2.363043	-1.824394	-0.362811
H	-3.760138	-0.819095	-0.107890
H	-1.870792	1.831220	1.780807
H	-0.791320	2.467422	0.556644
H	-2.934180	-0.136998	2.113123
H	-3.063382	-1.868328	1.959434
H	-1.945998	4.313025	1.771884
H	-2.404281	4.322937	0.073403
H	-3.513257	3.681674	1.283485
H	-0.588947	-2.058002	1.623045
H	-0.425427	-0.308031	1.726821
H	-0.957163	-1.222544	3.127878
H	1.867974	-1.968383	-2.371219
H	1.514709	-0.275441	-2.679742
H	2.264614	-2.714712	0.058842
H	2.309073	1.402546	-1.110089
H	3.428139	-2.135527	2.145800
H	3.453259	1.984535	0.987140
H	4.017193	0.221360	2.629537

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	C11	1.820809
S1	C8	1.799561
O2	C8	1.217341
N3	C4	1.460962
N3	C8	1.341952
N3	C5	1.455499
C4	C6	1.524893
C4	H19	1.091953
C4	H18	1.091554
C5	C7	1.523800
C5	H20	1.089029
C5	H21	1.092375
C6	H23	1.091303
C6	H22	1.092319
C6	C9	1.520905
C7	C10	1.519959
C7	H24	1.093022
C7	H25	1.093272
C9	H26	1.090376
C9	H28	1.091760
C9	H27	1.091484
C10	H31	1.090963
C10	H30	1.090989
C10	H29	1.090540
C11	H32	1.091970
C11	C12	1.499300
C11	H33	1.088374
C12	C13	1.394430
C12	C14	1.391482
C13	H34	1.083906
C13	C15	1.385630
C14	C16	1.389709
C14	H35	1.081943
C15	H36	1.082483
C15	C17	1.389937
C16	C17	1.386419
C16	H37	1.082600
C17	H38	1.082565

Solvation input


CPCM Dielectric	-0.01946371Eh
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	-1074.42094582	Eh
Nuclear Repulsion	1392.75706667	Eh
Electronic Energy	-2467.17801249	Eh
One Electron Energy	-4234.32792861	Eh
Two Electron Energy	1767.14991613	Eh
Potential Energy	-2144.97790302	Eh
Kinetic Energy	1070.55695720	Eh
Virial Ratio	2.00360933
Dispersion correction	-0.019385075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28183	10.36230	-0.91954
y	7.87132	-8.47932	-0.60800
z	13.82659	-12.70052	1.12607
μ [Debye]			4.00545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42094582	Eh
Final Single Point Energy	-1074.4403309
CPCM Dielectric	-0.01946371	Eh
Nuclear Repulsion	1392.75706667	Eh
Dispersion correction	-0.019385075	Eh

Report data

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