prosulfocarb_CONF69_water

Title:	prosulfocarb_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365872
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_CONF69_water
S	-0.067557	-0.977312	1.176883
O	-0.218432	1.646476	0.915044
N	-2.015914	0.510721	0.149354
C	-2.741933	1.747801	-0.125260
C	-2.712905	-0.726208	-0.175413
C	-3.528467	2.248709	1.078388
C	-2.663458	-1.080994	-1.656516
C	-0.796126	0.591582	0.698605
C	-4.290152	3.524483	0.755922
C	-1.266651	-1.338504	-2.198095
C	1.623003	-0.462166	1.609809
C	2.581458	-0.641725	0.471449
C	3.376864	-1.781946	0.400622
C	2.682575	0.311074	-0.540887
C	4.252399	-1.971961	-0.660283
C	3.557609	0.123445	-1.600476
C	4.344050	-1.020035	-1.665628
H	-3.422579	1.549766	-0.954472
H	-2.048486	2.512234	-0.474824
H	-3.751955	-0.606235	0.137894
H	-2.323023	-1.550853	0.421347
H	-4.226175	1.471603	1.401613
H	-2.845533	2.425231	1.912597
H	-3.281361	-1.971815	-1.792194
H	-3.144975	-0.289368	-2.236639
H	-4.853345	3.874077	1.621159
H	-3.612651	4.326474	0.458310
H	-4.999593	3.371507	-0.058987
H	-1.310507	-1.591863	-3.257729
H	-0.620957	-0.464781	-2.102118
H	-0.781058	-2.165380	-1.679768
H	1.590358	0.566161	1.964756
H	1.903818	-1.091971	2.453873
H	3.311943	-2.528676	1.183209
H	2.077274	1.207800	-0.500198
H	4.863474	-2.864330	-0.699630
H	3.627273	0.873770	-2.377333
H	5.026273	-1.165194	-2.492948

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	1.794712
S1	C11	1.819559
O2	C8	1.222038
N3	C8	1.340186
N3	C5	1.456456
N3	C4	1.460439
C4	H19	1.089689
C4	H18	1.090912
C4	C6	1.522601
C5	C7	1.523806
C5	H21	1.090032
C5	H20	1.091870
C6	H22	1.093236
C6	H23	1.092458
C6	C9	1.520443
C7	H25	1.093194
C7	H24	1.092600
C7	C10	1.520095
C9	H27	1.091224
C9	H26	1.089971
C9	H28	1.091231
C10	H29	1.090384
C10	H31	1.090040
C10	H30	1.090653
C11	C12	1.498913
C11	H32	1.088352
C11	H33	1.089934
C12	C14	1.393870
C12	C13	1.392046
C13	C15	1.388592
C13	H34	1.083634
C14	H35	1.082664
C14	C16	1.386946
C15	H36	1.082258
C15	C17	1.387545
C16	H37	1.082288
C16	C17	1.389345
C17	H38	1.082108

Solvation input


CPCM Dielectric	-0.02395498Eh
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	-1074.41114462	Eh
Nuclear Repulsion	1345.90878568	Eh
Electronic Energy	-2420.31993030	Eh
One Electron Energy	-4140.56857525	Eh
Two Electron Energy	1720.24864495	Eh
Potential Energy	-2144.97212481	Eh
Kinetic Energy	1070.56098019	Eh
Virial Ratio	2.00359640
Dispersion correction	-0.016969249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.68604	16.43167	-1.25437
y	5.39348	-6.27933	-0.88585
z	-6.96802	6.37368	-0.59434
μ [Debye]			4.18542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41114462	Eh
Final Single Point Energy	-1074.42811387
CPCM Dielectric	-0.02395498	Eh
Nuclear Repulsion	1345.90878568	Eh
Dispersion correction	-0.016969249	Eh

Report data

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