prosulfocarb_CONF242_water

Title:	prosulfocarb_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365903
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_CONF242_water
S	-0.191773	-1.886978	0.820467
O	-0.475642	0.494947	1.900294
N	-1.696471	0.179294	0.026361
C	-2.135375	1.575452	0.046832
C	-2.135366	-0.674013	-1.073468
C	-1.049981	2.556637	-0.388946
C	-3.276738	-1.611118	-0.703221
C	-0.833886	-0.212667	0.970905
C	-0.389729	2.198462	-1.711608
C	-4.542436	-0.890671	-0.265139
C	1.498469	-1.563842	1.428585
C	2.217479	-0.572168	0.562638
C	2.514320	-0.876203	-0.765699
C	2.564016	0.681412	1.056238
C	3.131421	0.057178	-1.583581
C	3.175913	1.621856	0.235621
C	3.456099	1.315022	-1.087469
H	-2.503145	1.834466	1.040707
H	-2.988424	1.649182	-0.626037
H	-1.287254	-1.241939	-1.457888
H	-2.452993	-0.017110	-1.882949
H	-1.520280	3.540330	-0.462430
H	-0.286047	2.642825	0.385663
H	-3.488703	-2.225857	-1.581611
H	-2.954132	-2.303656	0.079662
H	0.339899	2.957010	-1.996792
H	0.142796	1.246948	-1.654063
H	-1.118829	2.124489	-2.520728
H	-5.341230	-1.602118	-0.054143
H	-4.386595	-0.303328	0.640818
H	-4.902459	-0.213277	-1.041822
H	1.466618	-1.249201	2.469909
H	1.978424	-2.543462	1.398308
H	2.251667	-1.848644	-1.165296
H	2.352100	0.929303	2.088704
H	3.356140	-0.194411	-2.612032
H	3.430911	2.595507	0.633729
H	3.927704	2.048013	-1.728898

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	1.825142
S1	C8	1.799516
O2	C8	1.221810
N3	C8	1.337853
N3	C4	1.463664
N3	C5	1.459584
C4	C6	1.526665
C4	H18	1.090931
C4	H19	1.088982
C5	C7	1.522491
C5	H20	1.090694
C5	H21	1.089802
C6	C9	1.521071
C6	H22	1.092810
C6	H23	1.091349
C7	H25	1.093887
C7	C10	1.520839
C7	H24	1.092887
C9	H26	1.090450
C9	H27	1.091913
C9	H28	1.091666
C10	H30	1.090879
C10	H29	1.090297
C10	H31	1.091657
C11	C12	1.500086
C11	H33	1.091297
C11	H32	1.088287
C12	C14	1.391112
C12	C13	1.394644
C13	C15	1.385981
C13	H34	1.083654
C14	C16	1.390059
C14	H35	1.082749
C15	H36	1.082362
C15	C17	1.390581
C16	H37	1.082363
C16	C17	1.386802
C17	H38	1.082182

Solvation input


CPCM Dielectric	-0.02532544Eh
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	-1074.40704149	Eh
Nuclear Repulsion	1410.66194316	Eh
Electronic Energy	-2485.06898465	Eh
One Electron Energy	-4270.26999194	Eh
Two Electron Energy	1785.20100729	Eh
Potential Energy	-2144.96636008	Eh
Kinetic Energy	1070.55931859	Eh
Virial Ratio	2.00359412
Dispersion correction	-0.020554274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03302	12.44858	-0.58444
y	7.31611	-7.42790	-0.11179
z	-10.01478	8.30607	-1.70870
μ [Debye]			4.59900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40704149	Eh
Final Single Point Energy	-1074.42759576
CPCM Dielectric	-0.02532544	Eh
Nuclear Repulsion	1410.66194316	Eh
Dispersion correction	-0.020554274	Eh

Report data

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