prosulfocarb_CONF32_octanol

Title:	prosulfocarb_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365989
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_CONF32_octanol
S	-0.113519	-1.275764	0.281122
O	-0.469667	0.921460	1.710253
N	-2.118058	0.454544	0.225235
C	-2.931364	1.593842	0.638101
C	-2.679704	-0.404114	-0.805915
C	-2.821060	2.791273	-0.297751
C	-3.524384	-1.548750	-0.262285
C	-0.946578	0.218859	0.836950
C	-1.421676	3.375025	-0.406411
C	-4.081397	-2.403107	-1.389735
C	1.435418	-1.191840	1.231607
C	2.586226	-0.677707	0.420599
C	3.531336	-1.562256	-0.090039
C	2.726584	0.683520	0.154608
C	4.597983	-1.100508	-0.850376
C	3.790753	1.146274	-0.604056
C	4.730325	0.255527	-1.109629
H	-2.655715	1.880546	1.651700
H	-3.969863	1.257862	0.681360
H	-1.882872	-0.787202	-1.447811
H	-3.291817	0.225923	-1.454664
H	-3.185518	2.518061	-1.292252
H	-3.511477	3.553153	0.074218
H	-2.922536	-2.166189	0.408774
H	-4.343293	-1.142159	0.337416
H	-0.712914	2.658759	-0.825639
H	-1.420119	4.247911	-1.060760
H	-1.040788	3.692901	0.565358
H	-4.690697	-3.220173	-1.002649
H	-4.709017	-1.817088	-2.064103
H	-3.280814	-2.845094	-1.986161
H	1.252914	-0.583620	2.116882
H	1.626058	-2.210376	1.570213
H	3.433674	-2.623149	0.109398
H	2.001863	1.387035	0.546382
H	5.324919	-1.802481	-1.238952
H	3.889658	2.206531	-0.799573
H	5.561569	0.618290	-1.700669

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	1.799119
S1	C11	1.819250
O2	C8	1.218093
N3	C4	1.459426
N3	C5	1.454651
N3	C8	1.342426
C4	H18	1.088836
C4	H19	1.092353
C4	C6	1.523754
C5	H21	1.092018
C5	C7	1.522895
C5	H20	1.092579
C6	H23	1.093388
C6	C9	1.520148
C6	H22	1.093849
C7	H24	1.092599
C7	H25	1.093421
C7	C10	1.520307
C9	H28	1.091080
C9	H27	1.090919
C9	H26	1.091390
C10	H29	1.090266
C10	H31	1.091792
C10	H30	1.091832
C11	H33	1.090144
C11	H32	1.089473
C11	C12	1.498808
C12	C13	1.391550
C12	C14	1.394055
C13	C15	1.388906
C13	H34	1.083885
C14	C16	1.386423
C14	H35	1.083347
C15	H36	1.082679
C15	C17	1.386924
C16	C17	1.389903
C16	H37	1.082661
C17	H38	1.082540

Solvation input


CPCM Dielectric	-0.01945687Eh
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	-1074.42318398	Eh
Nuclear Repulsion	1338.61046155	Eh
Electronic Energy	-2413.03364553	Eh
One Electron Energy	-4125.81665832	Eh
Two Electron Energy	1712.78301280	Eh
Potential Energy	-2144.97117149	Eh
Kinetic Energy	1070.54798752	Eh
Virial Ratio	2.00361983
Dispersion correction	-0.016518212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.43340	16.31343	-1.11997
y	4.83549	-5.17495	-0.33946
z	-6.54625	5.60915	-0.93710
μ [Debye]			3.81076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42318398	Eh
Final Single Point Energy	-1074.43970219
CPCM Dielectric	-0.01945687	Eh
Nuclear Repulsion	1338.61046155	Eh
Dispersion correction	-0.016518212	Eh

Report data

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