prosulfocarb_CONF273_water

Title:	prosulfocarb_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365894
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_CONF273_water
S	0.301142	-0.252589	-0.021453
O	-0.624918	2.123819	-0.662590
N	-2.203037	0.631936	-0.021358
C	-3.281249	1.592614	-0.230497
C	-2.583788	-0.694786	0.438438
C	-3.539363	2.478148	0.979197
C	-2.925546	-1.651981	-0.694151
C	-0.942966	1.007281	-0.279059
C	-4.679771	3.448494	0.718212
C	-3.395066	-2.996074	-0.162708
C	1.800489	0.680357	-0.471796
C	2.974336	-0.210714	-0.193702
C	3.495999	-1.029352	-1.191054
C	3.538486	-0.251506	1.078777
C	4.569739	-1.867649	-0.923997
C	4.611600	-1.088060	1.347504
C	5.130063	-1.898533	0.345579
H	-4.180213	1.022135	-0.470372
H	-3.062935	2.201162	-1.108150
H	-3.447685	-0.573570	1.095299
H	-1.798026	-1.113452	1.070997
H	-3.773345	1.851260	1.843214
H	-2.631031	3.030936	1.228011
H	-3.705722	-1.206281	-1.316902
H	-2.050566	-1.786239	-1.334536
H	-5.601569	2.921689	0.466236
H	-4.882277	4.063336	1.594893
H	-4.446764	4.120279	-0.109163
H	-4.281246	-2.886353	0.464615
H	-3.650295	-3.673699	-0.977136
H	-2.622743	-3.478873	0.438324
H	1.753941	0.952278	-1.524973
H	1.849555	1.588601	0.126153
H	3.062498	-1.006251	-2.183623
H	3.137126	0.380713	1.861873
H	4.969765	-2.495917	-1.709127
H	5.045375	-1.105861	2.338633
H	5.968009	-2.550510	0.553698

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	1.789256
S1	C11	1.822427
O2	C8	1.222664
N3	C5	1.454845
N3	C4	1.459172
N3	C8	1.339803
C4	H18	1.091386
C4	H19	1.090076
C4	C6	1.521234
C5	H20	1.092006
C5	C7	1.521768
C5	H21	1.092169
C6	C9	1.519939
C6	H23	1.092039
C6	H22	1.092823
C7	H25	1.092570
C7	C10	1.519693
C7	H24	1.093225
C9	H27	1.089775
C9	H28	1.090934
C9	H26	1.091204
C10	H30	1.089775
C10	H31	1.091246
C10	H29	1.091278
C11	C12	1.499754
C11	H32	1.088710
C11	H33	1.088512
C12	C14	1.392527
C12	C13	1.391766
C13	C15	1.388157
C13	H34	1.083351
C14	H35	1.083527
C14	C16	1.386943
C15	C17	1.388071
C15	H36	1.082206
C16	C17	1.389073
C16	H37	1.082042
C17	H38	1.081915

Solvation input


CPCM Dielectric	-0.02577185Eh
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	-1074.41369426	Eh
Nuclear Repulsion	1299.15976578	Eh
Electronic Energy	-2373.57346005	Eh
One Electron Energy	-4046.75754554	Eh
Two Electron Energy	1673.18408550	Eh
Potential Energy	-2144.97927933	Eh
Kinetic Energy	1070.56558507	Eh
Virial Ratio	2.00359446
Dispersion correction	-0.014881907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99701	21.99388	-1.00314
y	-0.12411	-1.00507	-1.12917
z	2.20007	-1.73890	0.46116
μ [Debye]			4.01410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41369426	Eh
Final Single Point Energy	-1074.42857617
CPCM Dielectric	-0.02577185	Eh
Nuclear Repulsion	1299.15976578	Eh
Dispersion correction	-0.014881907	Eh

Report data

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