prosulfocarb_CONF30_octanol

Title:	prosulfocarb_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365994
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_CONF30_octanol
S	0.099583	0.766799	-1.297781
O	-0.288262	1.468168	1.212050
N	-2.050466	0.429746	0.240124
C	-2.911837	0.655693	1.396916
C	-2.640269	-0.327415	-0.854275
C	-3.886952	1.812400	1.201648
C	-2.636612	-1.834842	-0.622489
C	-0.799135	0.917779	0.252888
C	-3.224843	3.150388	0.913696
C	-1.255390	-2.455049	-0.487759
C	1.785907	1.180493	-0.752711
C	2.557593	-0.030255	-0.321283
C	2.490374	-0.502626	0.988242
C	3.341363	-0.720395	-1.242415
C	3.186876	-1.643206	1.362685
C	4.039914	-1.859919	-0.868972
C	3.962095	-2.327275	0.435713
H	-2.293310	0.826842	2.275734
H	-3.469298	-0.263399	1.586303
H	-2.142859	-0.090379	-1.794999
H	-3.668481	0.017512	-0.979531
H	-4.591582	1.571522	0.400885
H	-4.485199	1.884235	2.113955
H	-3.233880	-2.068781	0.263111
H	-3.164348	-2.288161	-1.465685
H	-3.973291	3.940202	0.835522
H	-2.529491	3.436511	1.704387
H	-2.674347	3.138322	-0.028463
H	-0.700747	-2.041131	0.356057
H	-1.334986	-3.530613	-0.323364
H	-0.654522	-2.301549	-1.384353
H	2.252474	1.647749	-1.620465
H	1.724316	1.935328	0.029779
H	1.891422	0.022536	1.721269
H	3.406118	-0.361993	-2.263421
H	3.126218	-1.996667	2.384293
H	4.647086	-2.381201	-1.598165
H	4.505725	-3.216006	0.729902

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	1.798628
S1	C11	1.819872
O2	C8	1.218159
N3	C8	1.343193
N3	C4	1.459856
N3	C5	1.455634
C4	C6	1.525434
C4	H18	1.088204
C4	H19	1.091495
C5	C7	1.525147
C5	H20	1.090213
C5	H21	1.091734
C6	H23	1.093327
C6	C9	1.520367
C6	H22	1.093502
C7	H24	1.093501
C7	C10	1.520060
C7	H25	1.093153
C9	H28	1.091263
C9	H26	1.090913
C9	H27	1.091134
C10	H30	1.090962
C10	H29	1.091321
C10	H31	1.090177
C11	C12	1.499180
C11	H32	1.090417
C11	H33	1.088972
C12	C13	1.393739
C12	C14	1.392506
C13	H34	1.082528
C13	C15	1.387892
C14	C16	1.387785
C14	H35	1.084020
C15	C17	1.388594
C15	H36	1.082727
C16	H37	1.082643
C16	C17	1.388049
C17	H38	1.082554

Solvation input


CPCM Dielectric	-0.01928484Eh
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	-1074.42105228	Eh
Nuclear Repulsion	1367.73562560	Eh
Electronic Energy	-2442.15667788	Eh
One Electron Energy	-4184.24379601	Eh
Two Electron Energy	1742.08711813	Eh
Potential Energy	-2144.97064985	Eh
Kinetic Energy	1070.54959757	Eh
Virial Ratio	2.00361632
Dispersion correction	-0.018126803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34801	15.19224	-1.15577
y	-2.30754	1.49138	-0.81616
z	2.74302	-3.34893	-0.60591
μ [Debye]			3.91226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42105228	Eh
Final Single Point Energy	-1074.43917908
CPCM Dielectric	-0.01928484	Eh
Nuclear Repulsion	1367.7356256	Eh
Dispersion correction	-0.018126803	Eh

Report data

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