prosulfocarb_CONF44_water

Title:	prosulfocarb_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365878
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_CONF44_water
S	-0.103034	-1.585439	-0.093491
O	-0.569839	0.395809	-1.774225
N	-2.032921	0.234509	-0.049781
C	-2.742717	1.451706	-0.439704
C	-2.485107	-0.431671	1.166083
C	-2.283905	2.683854	0.330705
C	-3.370473	-1.648666	0.928320
C	-0.957235	-0.149642	-0.751917
C	-0.827962	3.067474	0.116769
C	-4.680402	-1.338503	0.221112
C	1.443215	-1.535356	-1.054177
C	2.497203	-0.686057	-0.410184
C	3.390207	-1.255178	0.495057
C	2.603342	0.675484	-0.688402
C	4.368028	-0.485513	1.109364
C	3.578827	1.447284	-0.072492
C	4.464006	0.870933	0.828754
H	-3.804744	1.286958	-0.257860
H	-2.632060	1.606283	-1.511578
H	-3.036287	0.307712	1.749107
H	-1.624373	-0.704565	1.780027
H	-2.929144	3.510951	0.023948
H	-2.472370	2.535412	1.397824
H	-2.819239	-2.409457	0.370431
H	-3.580264	-2.084180	1.908326
H	-0.141818	2.296603	0.471117
H	-0.610242	3.252520	-0.935727
H	-0.590865	3.979388	0.666063
H	-4.523511	-0.975310	-0.795126
H	-5.300781	-2.232369	0.150409
H	-5.254134	-0.582408	0.760031
H	1.765833	-2.575662	-1.105530
H	1.214310	-1.216567	-2.069248
H	3.322892	-2.313818	0.716928
H	1.927174	1.137938	-1.395079
H	5.057194	-0.946926	1.804764
H	3.649777	2.502601	-0.302267
H	5.226638	1.473570	1.304531

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	1.821074
S1	C8	1.795744
O2	C8	1.221764
N3	C8	1.340771
N3	C4	1.461991
N3	C5	1.458284
C4	H19	1.088601
C4	H18	1.090005
C4	C6	1.523886
C5	H21	1.091907
C5	C7	1.523641
C5	H20	1.091056
C6	H22	1.092942
C6	C9	1.520757
C6	H23	1.093754
C7	H25	1.092747
C7	H24	1.092658
C7	C10	1.520611
C9	H27	1.090592
C9	H26	1.091145
C9	H28	1.090654
C10	H31	1.091459
C10	H29	1.090534
C10	H30	1.090351
C11	H32	1.090393
C11	H33	1.088298
C11	C12	1.498975
C12	C13	1.393132
C12	C14	1.393723
C13	C15	1.387765
C13	H34	1.083733
C14	C16	1.388017
C14	H35	1.081878
C15	H36	1.082328
C15	C17	1.388488
C16	H37	1.082370
C16	C17	1.388512
C17	H38	1.082193

Solvation input


CPCM Dielectric	-0.02376813Eh
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	-1074.41014109	Eh
Nuclear Repulsion	1362.58274229	Eh
Electronic Energy	-2436.99288338	Eh
One Electron Energy	-4174.00708722	Eh
Two Electron Energy	1737.01420384	Eh
Potential Energy	-2144.96613904	Eh
Kinetic Energy	1070.55599795	Eh
Virial Ratio	2.00360013
Dispersion correction	-0.017849806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25542	15.34223	-0.91319
y	7.51654	-7.58889	-0.07235
z	4.88015	-3.50391	1.37624
μ [Debye]			4.20219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41014109	Eh
Final Single Point Energy	-1074.4279909
CPCM Dielectric	-0.02376813	Eh
Nuclear Repulsion	1362.58274229	Eh
Dispersion correction	-0.017849806	Eh

Report data

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