prosulfocarb_CONF227_water

Title:	prosulfocarb_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365912
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_CONF227_water
S	-0.400267	-2.053222	-0.422950
O	-0.520362	-0.015524	-2.072982
N	-2.148424	-0.030016	-0.499333
C	-2.786439	1.152968	-1.077289
C	-2.748997	-0.593904	0.703839
C	-2.328852	2.501415	-0.528686
C	-2.409267	0.127149	2.004032
C	-1.050356	-0.519052	-1.095437
C	-0.868228	2.854990	-0.762338
C	-0.924531	0.211557	2.322168
C	1.313059	-1.939755	-1.028026
C	2.098330	-0.909720	-0.272998
C	2.472435	0.290648	-0.870888
C	2.436523	-1.130298	1.063001
C	3.157295	1.258738	-0.144861
C	3.122428	-0.168344	1.787022
C	3.480208	1.034564	1.185943
H	-3.857669	1.046180	-0.901567
H	-2.647811	1.129569	-2.157928
H	-2.483821	-1.647298	0.790471
H	-3.830186	-0.579452	0.557258
H	-2.959852	3.253284	-1.010754
H	-2.555767	2.566202	0.536774
H	-2.846731	1.127129	1.998048
H	-2.923638	-0.417086	2.800470
H	-0.188548	2.169880	-0.252753
H	-0.616099	2.850091	-1.823461
H	-0.658817	3.855247	-0.381099
H	-0.369550	0.746173	1.548742
H	-0.766462	0.745664	3.260110
H	-0.478238	-0.777760	2.424438
H	1.715597	-2.940101	-0.863841
H	1.316595	-1.760230	-2.101051
H	2.229732	0.473507	-1.910443
H	2.153547	-2.061629	1.541302
H	3.436315	2.189448	-0.623157
H	3.378794	-0.356084	2.822462
H	4.011267	1.788250	1.752524

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	1.820571
S1	C8	1.796812
O2	C8	1.220667
N3	C8	1.341734
N3	C5	1.458177
N3	C4	1.463061
C4	H18	1.090787
C4	H19	1.089746
C4	C6	1.525995
C5	H20	1.089707
C5	H21	1.091176
C5	C7	1.525069
C6	C9	1.520865
C6	H23	1.091280
C6	H22	1.093553
C7	C10	1.520781
C7	H25	1.093198
C7	H24	1.091499
C9	H28	1.090738
C9	H27	1.090676
C9	H26	1.091337
C10	H30	1.090867
C10	H29	1.091790
C10	H31	1.090131
C11	C12	1.499230
C11	H33	1.087945
C11	H32	1.090727
C12	C14	1.395680
C12	C13	1.392232
C13	C15	1.390448
C13	H34	1.083059
C14	C16	1.385651
C14	H35	1.084539
C15	C17	1.387648
C15	H36	1.082978
C16	C17	1.391506
C16	H37	1.083100
C17	H38	1.082165

Solvation input


CPCM Dielectric	-0.02465904Eh
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	-1074.40815577	Eh
Nuclear Repulsion	1416.67123676	Eh
Electronic Energy	-2491.07939252	Eh
One Electron Energy	-4282.43125516	Eh
Two Electron Energy	1791.35186263	Eh
Potential Energy	-2144.95315290	Eh
Kinetic Energy	1070.54499714	Eh
Virial Ratio	2.00360859
Dispersion correction	-0.021190491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.34591	7.32967	-1.01624
y	12.85789	-12.73167	0.12622
z	7.97506	-6.57218	1.40288
μ [Debye]			4.41479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40815577	Eh
Final Single Point Energy	-1074.42934626
CPCM Dielectric	-0.02465904	Eh
Nuclear Repulsion	1416.67123676	Eh
Dispersion correction	-0.021190491	Eh

Report data

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