prosulfocarb_CONF103_octanol

Title:	prosulfocarb_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366047
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_CONF103_octanol
S	-0.242481	-1.375487	1.264217
O	-0.233842	1.223027	1.699811
N	-2.081648	0.434347	0.643152
C	-2.744958	1.734432	0.662892
C	-2.742506	-0.653284	-0.065796
C	-2.673057	2.502376	-0.651237
C	-2.227294	-0.896303	-1.480306
C	-0.868613	0.308375	1.207986
C	-1.260321	2.813254	-1.116907
C	-2.916683	-2.091646	-2.117638
C	1.486059	-1.062766	1.732578
C	2.328345	-0.612055	0.576923
C	2.787620	0.698326	0.488623
C	2.664477	-1.510841	-0.434954
C	3.563796	1.103595	-0.590795
C	3.440036	-1.108946	-1.510791
C	3.891003	0.203256	-1.593430
H	-2.313500	2.330976	1.464943
H	-3.790750	1.562802	0.927449
H	-3.805414	-0.408358	-0.101801
H	-2.682270	-1.574361	0.521496
H	-3.212873	1.958249	-1.430536
H	-3.224856	3.434714	-0.503007
H	-2.394931	-0.005109	-2.088661
H	-1.148311	-1.062733	-1.457771
H	-0.681507	1.906984	-1.303593
H	-1.277656	3.380811	-2.048366
H	-0.717082	3.407828	-0.380675
H	-2.564845	-2.250224	-3.137392
H	-2.722875	-3.008610	-1.557502
H	-3.999118	-1.954998	-2.162324
H	1.515322	-0.360117	2.563632
H	1.832290	-2.025493	2.113265
H	2.544500	1.408054	1.268971
H	2.315952	-2.535981	-0.379889
H	3.913566	2.126798	-0.644815
H	3.695457	-1.820736	-2.285601
H	4.496503	0.518783	-2.433554

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	C8	1.797385
S1	C11	1.817968
O2	C8	1.217134
N3	C8	1.344009
N3	C4	1.459654
N3	C5	1.456805
C4	H18	1.088718
C4	H19	1.092304
C4	C6	1.523759
C5	C7	1.524907
C5	H21	1.094040
C5	H20	1.091356
C6	H23	1.093485
C6	H22	1.093061
C6	C9	1.519644
C7	H24	1.091982
C7	H25	1.091976
C7	C10	1.519965
C9	H27	1.090888
C9	H28	1.091176
C9	H26	1.091422
C10	H30	1.091850
C10	H31	1.091941
C10	H29	1.090337
C11	C12	1.499375
C11	H32	1.088679
C11	H33	1.091623
C12	C14	1.394524
C12	C13	1.391341
C13	H34	1.082481
C13	C15	1.389905
C14	C16	1.385798
C14	H35	1.084165
C15	C17	1.386705
C15	H36	1.082683
C16	C17	1.389991
C16	H37	1.082689
C17	H38	1.082588

Solvation input


CPCM Dielectric	-0.01990306Eh
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	-1074.42193453	Eh
Nuclear Repulsion	1375.83660396	Eh
Electronic Energy	-2450.25853849	Eh
One Electron Energy	-4200.50743376	Eh
Two Electron Energy	1750.24889527	Eh
Potential Energy	-2144.97329012	Eh
Kinetic Energy	1070.55135559	Eh
Virial Ratio	2.00361550
Dispersion correction	-0.017991487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49029	12.41217	-1.07812
y	4.48320	-4.98749	-0.50429
z	-12.63302	11.73092	-0.90210
μ [Debye]			3.79607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42193453	Eh
Final Single Point Energy	-1074.43992601
CPCM Dielectric	-0.01990306	Eh
Nuclear Repulsion	1375.83660396	Eh
Dispersion correction	-0.017991487	Eh

Report data

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