prosulfocarb_CONF296_water

Title:	prosulfocarb_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365890
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_CONF296_water
S	0.187139	-0.255290	0.024709
O	-0.908816	1.899714	-1.002530
N	-2.346571	0.574358	0.132562
C	-3.446195	1.511801	-0.093563
C	-2.660339	-0.657156	0.842899
C	-3.417302	2.735345	0.813547
C	-3.369704	-1.695239	-0.017655
C	-1.137731	0.889464	-0.352325
C	-3.472990	2.407374	2.296942
C	-2.547215	-2.228052	-1.179198
C	1.581612	0.601620	-0.775645
C	2.817998	-0.191541	-0.474814
C	3.537076	0.042904	0.694327
C	3.253575	-1.183200	-1.348954
C	4.679458	-0.691334	0.978431
C	4.396633	-1.918696	-1.066807
C	5.113273	-1.672856	0.096693
H	-4.372489	0.960411	0.071247
H	-3.457186	1.819622	-1.140054
H	-3.293481	-0.396672	1.692237
H	-1.753632	-1.081381	1.277261
H	-2.532697	3.337870	0.599573
H	-4.278062	3.351943	0.542405
H	-3.650068	-2.519334	0.642786
H	-4.308637	-1.275955	-0.389493
H	-3.500034	3.319918	2.893330
H	-4.362725	1.826080	2.545887
H	-2.600836	1.838032	2.621344
H	-2.257596	-1.439147	-1.874659
H	-1.635061	-2.715843	-0.834335
H	-3.119912	-2.962536	-1.746437
H	1.404078	0.657812	-1.848455
H	1.659890	1.611875	-0.377350
H	3.203438	0.810239	1.382961
H	2.698447	-1.375349	-2.259513
H	5.234075	-0.494303	1.886615
H	4.729382	-2.681696	-1.758451
H	6.006137	-2.243807	0.315701

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	1.791060
S1	C11	1.821927
O2	C8	1.223018
N3	C5	1.455904
N3	C4	1.462568
N3	C8	1.340038
C4	H18	1.090511
C4	C6	1.523399
C4	H19	1.090879
C5	H21	1.091217
C5	C7	1.523604
C5	H20	1.090915
C6	C9	1.520239
C6	H22	1.091489
C6	H23	1.092986
C7	H24	1.092666
C7	C10	1.519724
C7	H25	1.093461
C9	H28	1.090889
C9	H26	1.090480
C9	H27	1.091561
C10	H29	1.090833
C10	H31	1.090508
C10	H30	1.090365
C11	H33	1.088752
C11	C12	1.499418
C11	H32	1.088851
C12	C13	1.392454
C12	C14	1.391846
C13	H34	1.083667
C13	C15	1.387392
C14	C16	1.388216
C14	H35	1.083608
C15	H36	1.082229
C15	C17	1.388900
C16	H37	1.082249
C16	C17	1.388432
C17	H38	1.082199

Solvation input


CPCM Dielectric	-0.02534132Eh
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	-1074.41081515	Eh
Nuclear Repulsion	1327.05604692	Eh
Electronic Energy	-2401.46686206	Eh
One Electron Energy	-4102.66200837	Eh
Two Electron Energy	1701.19514631	Eh
Potential Energy	-2144.97126851	Eh
Kinetic Energy	1070.56045336	Eh
Virial Ratio	2.00359659
Dispersion correction	-0.016433242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14612	18.20005	-0.94607
y	-0.10409	-0.88234	-0.98643
z	4.29004	-3.49378	0.79625
μ [Debye]			4.02064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41081515	Eh
Final Single Point Energy	-1074.42724839
CPCM Dielectric	-0.02534132	Eh
Nuclear Repulsion	1327.05604692	Eh
Dispersion correction	-0.016433242	Eh

Report data

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