prosulfocarb_CONF276_water

Title:	prosulfocarb_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365893
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_CONF276_water
S	0.270994	-0.272463	0.175291
O	-0.786894	1.883691	-0.891452
N	-2.276309	0.515337	0.122155
C	-3.377236	1.433284	-0.152968
C	-2.609284	-0.691018	0.865063
C	-3.533392	2.522580	0.900029
C	-3.266385	-1.773979	0.018246
C	-1.042509	0.860666	-0.272622
C	-4.694879	3.445971	0.567255
C	-2.377973	-2.354435	-1.070108
C	1.695559	0.584169	-0.571591
C	2.910288	-0.243412	-0.277456
C	3.245779	-1.321664	-1.092704
C	3.707055	0.042247	0.827389
C	4.366840	-2.091426	-0.816211
C	4.830218	-0.725303	1.104490
C	5.163190	-1.793545	0.282554
H	-4.291300	0.840416	-0.203709
H	-3.246837	1.875067	-1.141146
H	-3.282865	-0.401267	1.674556
H	-1.720317	-1.087139	1.358466
H	-3.694428	2.061152	1.877874
H	-2.609399	3.100749	0.972626
H	-3.577860	-2.567774	0.701119
H	-4.185789	-1.381725	-0.424441
H	-5.635223	2.896008	0.500183
H	-4.817566	4.215917	1.328943
H	-4.539102	3.950526	-0.387859
H	-2.051564	-1.595924	-1.782535
H	-1.485930	-2.822697	-0.653190
H	-2.916248	-3.116239	-1.634703
H	1.534546	0.677380	-1.644595
H	1.787609	1.579617	-0.140498
H	2.629038	-1.555417	-1.952720
H	3.451052	0.875835	1.470600
H	4.620593	-2.922588	-1.461284
H	5.447047	-0.487031	1.961331
H	6.040346	-2.390902	0.495375

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	1.791619
S1	C11	1.822371
O2	C8	1.222649
N3	C5	1.455361
N3	C4	1.459575
N3	C8	1.340658
C4	H18	1.090679
C4	H19	1.090262
C4	C6	1.523074
C5	H21	1.091156
C5	C7	1.523708
C5	H20	1.092221
C6	C9	1.520671
C6	H23	1.092389
C6	H22	1.093174
C7	H24	1.092448
C7	C10	1.520105
C7	H25	1.093224
C9	H27	1.089971
C9	H28	1.091368
C9	H26	1.091423
C10	H29	1.090612
C10	H31	1.090345
C10	H30	1.090335
C11	C12	1.498990
C11	H32	1.089014
C11	H33	1.088683
C12	C14	1.391805
C12	C13	1.392771
C13	C15	1.387717
C13	H34	1.083807
C14	H35	1.083571
C14	C16	1.388313
C15	H36	1.082285
C15	C17	1.389313
C16	H37	1.082325
C16	C17	1.388377
C17	H38	1.082373

Solvation input


CPCM Dielectric	-0.02558679Eh
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	-1074.41234198	Eh
Nuclear Repulsion	1313.03897117	Eh
Electronic Energy	-2387.45131315	Eh
One Electron Energy	-4074.61418998	Eh
Two Electron Energy	1687.16287682	Eh
Potential Energy	-2144.96395218	Eh
Kinetic Energy	1070.55161020	Eh
Virial Ratio	2.00360630
Dispersion correction	-0.015690255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.31971	20.35358	-0.96613
y	1.27641	-2.30963	-1.03322
z	1.01810	-0.26209	0.75601
μ [Debye]			4.07680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41234198	Eh
Final Single Point Energy	-1074.42803224
CPCM Dielectric	-0.02558679	Eh
Nuclear Repulsion	1313.03897117	Eh
Dispersion correction	-0.015690255	Eh

Report data

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