prosulfocarb_CONF79_water

Title:	prosulfocarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365866
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_CONF79_water
S	-0.047646	-1.338658	0.419607
O	-0.345912	1.011787	1.605775
N	-1.986728	0.442092	0.157945
C	-2.752224	1.647687	0.460265
C	-2.545993	-0.454394	-0.843831
C	-2.349687	2.844234	-0.388990
C	-3.490666	-1.501678	-0.272799
C	-0.830402	0.230240	0.800452
C	-3.208576	4.059834	-0.077706
C	-4.058077	-2.385150	-1.371849
C	1.520696	-1.200075	1.331242
C	2.658638	-0.748433	0.466150
C	3.543019	-1.682047	-0.067336
C	2.850770	0.601065	0.175009
C	4.599084	-1.279138	-0.874280
C	3.905305	1.005453	-0.630107
C	4.783936	0.066650	-1.157294
H	-2.658168	1.883424	1.520481
H	-3.804398	1.410066	0.292288
H	-1.741324	-0.930176	-1.408099
H	-3.077868	0.166365	-1.567904
H	-1.296953	3.078192	-0.214490
H	-2.443577	2.584348	-1.446757
H	-2.962127	-2.113012	0.462693
H	-4.303280	-1.001785	0.260863
H	-4.265452	3.857318	-0.259673
H	-3.105550	4.363107	0.965603
H	-2.925429	4.911251	-0.696572
H	-4.743176	-3.129101	-0.965811
H	-4.608717	-1.797678	-2.108641
H	-3.266586	-2.919240	-1.900275
H	1.362946	-0.538920	2.181956
H	1.709153	-2.198688	1.725253
H	3.406293	-2.734532	0.151761
H	2.175114	1.342529	0.582399
H	5.278987	-2.018055	-1.278365
H	4.044759	2.057504	-0.842838
H	5.609282	0.383680	-1.781423

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	1.819335
S1	C8	1.794210
O2	C8	1.222330
N3	C4	1.459740
N3	C5	1.456029
N3	C8	1.339696
C4	H18	1.090173
C4	H19	1.091673
C4	C6	1.521511
C5	H20	1.091906
C5	C7	1.521607
C5	H21	1.092023
C6	C9	1.520615
C6	H23	1.093264
C6	H22	1.092445
C7	H24	1.092717
C7	H25	1.093174
C7	C10	1.519996
C9	H27	1.091367
C9	H28	1.089990
C9	H26	1.091381
C10	H29	1.089812
C10	H31	1.091304
C10	H30	1.091417
C11	H33	1.089949
C11	H32	1.088910
C11	C12	1.499092
C12	C13	1.392254
C12	C14	1.393852
C13	C15	1.388801
C13	H34	1.083708
C14	H35	1.082703
C14	C16	1.387006
C15	C17	1.387592
C15	H36	1.082382
C16	C17	1.389701
C16	H37	1.082365
C17	H38	1.082239

Solvation input


CPCM Dielectric	-0.02424216Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41306617	Eh
Nuclear Repulsion	1320.37401270	Eh
Electronic Energy	-2394.78707887	Eh
One Electron Energy	-4089.38205636	Eh
Two Electron Energy	1694.59497749	Eh
Potential Energy	-2144.96405169	Eh
Kinetic Energy	1070.55098551	Eh
Virial Ratio	2.00360756
Dispersion correction	-0.015556461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20678	19.10990	-1.09688
y	6.25134	-6.72171	-0.47037
z	-6.35770	5.29543	-1.06227
μ [Debye]			4.06116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41306617	Eh
Final Single Point Energy	-1074.42862264
CPCM Dielectric	-0.02424216	Eh
Nuclear Repulsion	1320.3740127	Eh
Dispersion correction	-0.015556461	Eh

Report data

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