prosulfocarb_CONF228_water

Title:	prosulfocarb_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365911
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_CONF228_water
S	-0.074784	0.017139	-2.112447
O	-0.801406	-1.884559	-0.454794
N	-2.173766	-0.082162	-0.457776
C	-2.503629	1.263987	-0.911867
C	-3.083103	-0.704748	0.505626
C	-2.175213	2.381179	0.072285
C	-2.789016	-0.447251	1.980989
C	-1.090332	-0.767987	-0.854743
C	-0.716673	2.450825	0.493705
C	-1.477944	-1.003995	2.513527
C	1.474054	-0.907328	-1.879642
C	2.177276	-0.521357	-0.612548
C	2.276409	-1.410062	0.452869
C	2.734210	0.750410	-0.479715
C	2.910875	-1.034339	1.631662
C	3.368885	1.126274	0.693529
C	3.455880	0.234560	1.756739
H	-3.573286	1.277857	-1.128539
H	-2.015035	1.462308	-1.865201
H	-3.111019	-1.778178	0.317813
H	-4.081136	-0.327571	0.277800
H	-2.461863	3.316618	-0.414797
H	-2.814647	2.297625	0.952971
H	-2.843335	0.622393	2.190692
H	-3.617590	-0.898310	2.533966
H	-0.387426	1.530287	0.978909
H	-0.060732	2.626750	-0.358858
H	-0.562261	3.263468	1.204244
H	-0.608834	-0.541841	2.043200
H	-1.399608	-0.815633	3.585026
H	-1.406879	-2.082068	2.365393
H	1.283162	-1.977036	-1.938119
H	2.068726	-0.636773	-2.753934
H	1.861382	-2.405533	0.363304
H	2.667889	1.453505	-1.301657
H	2.977055	-1.737033	2.451893
H	3.798895	2.115697	0.778801
H	3.949602	0.528213	2.673905

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	1.818718
S1	C8	1.797103
O2	C8	1.220725
N3	C4	1.458467
N3	C8	1.342300
N3	C5	1.463780
C4	H18	1.091469
C4	H19	1.089450
C4	C6	1.524641
C5	H21	1.090980
C5	C7	1.526266
C5	H20	1.090094
C6	H22	1.092915
C6	C9	1.519797
C6	H23	1.091542
C7	H25	1.093514
C7	C10	1.520681
C7	H24	1.091359
C9	H27	1.089987
C9	H26	1.091429
C9	H28	1.090457
C10	H29	1.090938
C10	H31	1.090521
C10	H30	1.090746
C11	C12	1.499674
C11	H33	1.091431
C11	H32	1.088179
C12	C13	1.390948
C12	C14	1.394708
C13	C15	1.390420
C13	H34	1.082235
C14	C16	1.385853
C14	H35	1.083665
C15	C17	1.386643
C15	H36	1.082099
C16	C17	1.390373
C16	H37	1.082191
C17	H38	1.082214

Solvation input


CPCM Dielectric	-0.02503034Eh
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	-1074.40856330	Eh
Nuclear Repulsion	1411.37932176	Eh
Electronic Energy	-2485.78788506	Eh
One Electron Energy	-4271.88102851	Eh
Two Electron Energy	1786.09314345	Eh
Potential Energy	-2144.96340578	Eh
Kinetic Energy	1070.55484248	Eh
Virial Ratio	2.00359974
Dispersion correction	-0.020746386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61797	8.79709	-0.82087
y	7.32114	-5.82095	1.50018
z	12.51672	-12.33320	0.18352
μ [Debye]			4.37164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4085633	Eh
Final Single Point Energy	-1074.42930969
CPCM Dielectric	-0.02503034	Eh
Nuclear Repulsion	1411.37932176	Eh
Dispersion correction	-0.020746386	Eh

Report data

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