prosulfocarb_CONF226_water

Title:	prosulfocarb_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365913
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_CONF226_water
S	-0.366995	-1.449176	-1.560088
O	-0.391541	1.169873	-1.711953
N	-2.105543	0.298047	-0.516178
C	-2.657927	1.626033	-0.246905
C	-2.821864	-0.848102	0.031413
C	-2.169694	2.307891	1.029057
C	-2.640932	-1.078962	1.526901
C	-0.979905	0.209563	-1.240837
C	-0.682512	2.618990	1.098917
C	-1.201177	-1.281356	1.970572
C	1.377444	-1.055350	-1.896184
C	2.096944	-0.588154	-0.665708
C	2.284343	-1.454523	0.411485
C	2.569265	0.716778	-0.565966
C	2.920609	-1.022965	1.564550
C	3.206771	1.152311	0.590255
C	3.380937	0.286261	1.659576
H	-3.740853	1.508561	-0.189849
H	-2.463177	2.267629	-1.106008
H	-2.542021	-1.750086	-0.511930
H	-3.881494	-0.697842	-0.183669
H	-2.733616	3.241612	1.105910
H	-2.458424	1.716183	1.899319
H	-3.093843	-0.258462	2.086754
H	-3.229692	-1.965996	1.774664
H	-0.453225	3.141723	2.028317
H	-0.068751	1.717182	1.080829
H	-0.362545	3.258962	0.275919
H	-0.574886	-0.419607	1.734161
H	-1.151229	-1.431920	3.049563
H	-0.753630	-2.153286	1.492856
H	1.788236	-1.999732	-2.257206
H	1.449797	-0.339350	-2.712693
H	1.922611	-2.474541	0.349075
H	2.440678	1.400088	-1.396091
H	3.058686	-1.708803	2.390715
H	3.563845	2.172420	0.653108
H	3.874617	0.625285	2.561015

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	1.819650
S1	C8	1.796940
O2	C8	1.220786
N3	C8	1.341649
N3	C4	1.463278
N3	C5	1.458297
C4	H18	1.090772
C4	H19	1.089785
C4	C6	1.526886
C5	C7	1.523981
C5	H20	1.089545
C5	H21	1.091629
C6	C9	1.520978
C6	H22	1.093503
C6	H23	1.091256
C7	H24	1.091689
C7	C10	1.520099
C7	H25	1.093094
C9	H26	1.090691
C9	H27	1.091003
C9	H28	1.090536
C10	H30	1.090590
C10	H29	1.091211
C10	H31	1.090309
C11	C12	1.500008
C11	H33	1.088383
C11	H32	1.091304
C12	C13	1.395012
C12	C14	1.391360
C13	C15	1.385870
C13	H34	1.084058
C14	C16	1.390306
C14	H35	1.082846
C15	C17	1.391044
C15	H36	1.082584
C16	C17	1.387020
C16	H37	1.082624
C17	H38	1.082243

Solvation input


CPCM Dielectric	-0.02516888Eh
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	-1074.40825601	Eh
Nuclear Repulsion	1420.05191661	Eh
Electronic Energy	-2494.46017262	Eh
One Electron Energy	-4289.23066640	Eh
Two Electron Energy	1794.77049378	Eh
Potential Energy	-2144.95983479	Eh
Kinetic Energy	1070.55157878	Eh
Virial Ratio	2.00360251
Dispersion correction	-0.021374042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77386	7.67697	-1.09689
y	5.43909	-6.12739	-0.68831
z	13.82744	-12.65605	1.17140
μ [Debye]			4.43841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40825601	Eh
Final Single Point Energy	-1074.42963005
CPCM Dielectric	-0.02516888	Eh
Nuclear Repulsion	1420.05191661	Eh
Dispersion correction	-0.021374042	Eh

Report data

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