prosulfocarb_CONF82_octanol

Title:	prosulfocarb_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365966
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_CONF82_octanol
S	-0.159181	-1.799939	0.201902
O	-0.360167	0.359962	1.685485
N	-1.893850	0.214599	0.021572
C	-2.419528	1.548710	0.300043
C	-2.474541	-0.511453	-1.100005
C	-1.844767	2.616965	-0.624691
C	-3.459500	-1.603931	-0.699063
C	-0.844879	-0.226676	0.735427
C	-0.332534	2.770303	-0.564939
C	-4.638174	-1.105189	0.121629
C	1.466100	-1.707836	1.016484
C	2.372528	-0.688438	0.392138
C	2.730326	0.467726	1.078931
C	2.865060	-0.880638	-0.898236
C	3.553082	1.417870	0.486199
C	3.688962	0.064084	-1.489867
C	4.030975	1.221816	-0.800821
H	-2.223334	1.800031	1.340975
H	-3.503607	1.514805	0.185995
H	-1.681346	-0.929202	-1.724372
H	-2.985611	0.222726	-1.724784
H	-2.149775	2.409538	-1.654728
H	-2.322156	3.563481	-0.356596
H	-3.821775	-2.062963	-1.622801
H	-2.940736	-2.395902	-0.152706
H	0.184588	1.867227	-0.893879
H	-0.006382	3.577799	-1.222248
H	0.014167	3.007382	0.441695
H	-5.192214	-0.323979	-0.402846
H	-5.335987	-1.917821	0.327375
H	-4.322260	-0.701808	1.084889
H	1.331250	-1.538646	2.083390
H	1.870998	-2.715048	0.898600
H	2.366751	0.629758	2.085390
H	2.599537	-1.776929	-1.447245
H	3.818125	2.313575	1.033622
H	4.065163	-0.102379	-2.491380
H	4.669795	1.962593	-1.264506

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	1.820320
S1	C8	1.797216
O2	C8	1.217251
N3	C8	1.343374
N3	C4	1.460731
N3	C5	1.456808
C4	H18	1.088666
C4	H19	1.090589
C4	C6	1.525337
C5	H20	1.092477
C5	C7	1.524601
C5	H21	1.091128
C6	C9	1.521161
C6	H22	1.094090
C6	H23	1.093466
C7	H24	1.093273
C7	H25	1.093087
C7	C10	1.520379
C9	H28	1.090743
C9	H27	1.091091
C9	H26	1.091404
C10	H29	1.091936
C10	H31	1.091049
C10	H30	1.090709
C11	H33	1.091932
C11	H32	1.088622
C11	C12	1.500197
C12	C13	1.391553
C12	C14	1.394487
C13	C15	1.389616
C13	H34	1.082313
C14	C16	1.386125
C14	H35	1.084090
C15	H36	1.082685
C15	C17	1.386809
C16	H37	1.082712
C16	C17	1.390000
C17	H38	1.082518

Solvation input


CPCM Dielectric	-0.01987818Eh
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	-1074.42077200	Eh
Nuclear Repulsion	1384.57315356	Eh
Electronic Energy	-2458.99392556	Eh
One Electron Energy	-4218.10641613	Eh
Two Electron Energy	1759.11249057	Eh
Potential Energy	-2144.96766739	Eh
Kinetic Energy	1070.54689539	Eh
Virial Ratio	2.00361860
Dispersion correction	-0.018798189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87116	13.98170	-0.88946
y	7.93017	-7.95612	-0.02596
z	-5.40335	4.15995	-1.24340
μ [Debye]			3.88642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.420772	Eh
Final Single Point Energy	-1074.43957019
CPCM Dielectric	-0.01987818	Eh
Nuclear Repulsion	1384.57315356	Eh
Dispersion correction	-0.018798189	Eh

Report data

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