prosulfocarb_CONF16_water

Title:	prosulfocarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365937
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_CONF16_water
S	-0.239194	-1.649013	0.379161
O	-0.523273	0.606868	1.701038
N	-1.971354	0.343931	-0.019158
C	-2.557142	1.667890	0.186010
C	-2.533965	-0.433224	-1.115091
C	-1.980576	2.727123	-0.745474
C	-3.837114	-1.139651	-0.764275
C	-0.957398	-0.048326	0.765639
C	-0.492387	2.987632	-0.575698
C	-3.709188	-2.200788	0.315559
C	1.356593	-1.501755	1.242876
C	2.343018	-0.664347	0.486122
C	2.998753	-1.195531	-0.623496
C	2.615999	0.648678	0.859121
C	3.900238	-0.431179	-1.347599
C	3.514088	1.418599	0.130114
C	4.157763	0.882441	-0.975122
H	-2.429406	1.962818	1.225814
H	-3.632566	1.583966	0.020474
H	-1.798104	-1.152566	-1.475745
H	-2.706390	0.251015	-1.947928
H	-2.190293	2.454364	-1.783128
H	-2.537031	3.649247	-0.560487
H	-4.587098	-0.400155	-0.471467
H	-4.209107	-1.594705	-1.685303
H	-0.167314	3.782136	-1.248444
H	-0.251206	3.300970	0.440616
H	0.110308	2.108471	-0.807908
H	-3.017552	-2.990952	0.020282
H	-3.355788	-1.784385	1.259883
H	-4.675380	-2.667145	0.511953
H	1.189585	-1.137738	2.254768
H	1.704799	-2.532847	1.323925
H	2.803315	-2.218629	-0.921843
H	2.133658	1.074580	1.728781
H	4.405066	-0.861099	-2.202723
H	3.713894	2.438176	0.433002
H	4.858540	1.481567	-1.541880

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	1.820501
S1	C8	1.796491
O2	C8	1.221767
N3	C8	1.340850
N3	C4	1.462227
N3	C5	1.456561
C4	H18	1.088343
C4	H19	1.091321
C4	C6	1.523832
C5	H20	1.090420
C5	C7	1.523256
C5	H21	1.091573
C6	C9	1.520327
C6	H22	1.093208
C6	H23	1.092783
C7	H24	1.093191
C7	H25	1.092587
C7	C10	1.519348
C9	H26	1.090640
C9	H28	1.090911
C9	H27	1.090524
C10	H30	1.090885
C10	H31	1.090682
C10	H29	1.090829
C11	H33	1.091314
C11	H32	1.088267
C11	C12	1.498987
C12	C14	1.392006
C12	C13	1.394058
C13	C15	1.386086
C13	H34	1.083483
C14	C16	1.389530
C14	H35	1.081829
C15	H36	1.082090
C15	C17	1.389480
C16	H37	1.082220
C16	C17	1.386842
C17	H38	1.082245

Solvation input


CPCM Dielectric	-0.02460085Eh
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	-1074.41049733	Eh
Nuclear Repulsion	1378.53718987	Eh
Electronic Energy	-2452.94768720	Eh
One Electron Energy	-4206.12667514	Eh
Two Electron Energy	1753.17898794	Eh
Potential Energy	-2144.97292086	Eh
Kinetic Energy	1070.56242353	Eh
Virial Ratio	2.00359444
Dispersion correction	-0.018488460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.70315	12.76104	-0.94211
y	6.30231	-6.44882	-0.14651
z	-5.67876	4.27118	-1.40758
μ [Debye]			4.32129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41049733	Eh
Final Single Point Energy	-1074.42898579
CPCM Dielectric	-0.02460085	Eh
Nuclear Repulsion	1378.53718987	Eh
Dispersion correction	-0.018488460	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License