esprocarb_CONF108_water

Title:	esprocarb_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367994
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF108_water
S	-0.466632	1.922929	-0.077857
O	0.419008	0.332248	1.818705
N	1.803314	0.530997	0.025681
C	2.723493	-0.496415	0.544635
C	2.480624	-1.885334	-0.081411
C	4.178394	-0.055733	0.466800
C	1.063012	-2.394210	0.160741
C	2.825680	-2.002368	-1.562961
C	2.115960	1.209514	-1.228407
C	0.683629	0.795078	0.719818
C	2.681143	2.609405	-1.052438
C	-1.973482	1.594773	0.890000
C	-2.679425	0.353057	0.435024
C	-2.526452	-0.858087	1.105294
C	-3.498078	0.395580	-0.692774
C	-3.168133	-2.003000	0.649951
C	-4.142337	-0.745502	-1.146156
C	-3.974779	-1.951837	-0.477721
H	2.494508	-0.598721	1.604603
H	3.163275	-2.546532	0.464201
H	4.344393	0.853692	1.044015
H	4.805493	-0.836236	0.899147
H	4.534369	0.118278	-0.548118
H	0.803878	-2.404152	1.220055
H	0.318913	-1.790878	-0.364261
H	0.961770	-3.415945	-0.209362
H	3.823862	-1.629446	-1.795477
H	2.797095	-3.050397	-1.865663
H	2.109922	-1.471779	-2.193295
H	2.834627	0.600746	-1.769333
H	1.226765	1.232871	-1.861902
H	3.622744	2.592476	-0.504339
H	2.872645	3.049430	-2.031424
H	1.995487	3.270698	-0.522745
H	-2.592699	2.476598	0.719679
H	-1.724793	1.572310	1.949217
H	-1.911276	-0.911911	1.993165
H	-3.634908	1.333288	-1.218806
H	-3.037585	-2.936630	1.181626
H	-4.778724	-0.692472	-2.019997
H	-4.475234	-2.844079	-0.830670

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	C12	1.820723
S1	C10	1.797619
O2	C10	1.221388
N3	C9	1.459750
N3	C4	1.473641
N3	C10	1.343599
C4	C6	1.522168
C4	H19	1.089235
C4	C5	1.542730
C5	C7	1.525522
C5	H20	1.095850
C5	C8	1.525697
C6	H23	1.089521
C6	H22	1.090579
C6	H21	1.089856
C7	H25	1.092392
C7	H26	1.091407
C7	H24	1.090594
C8	H28	1.091243
C8	H27	1.090643
C8	H29	1.091401
C9	C11	1.519899
C9	H30	1.086132
C9	H31	1.092030
C11	H32	1.089638
C11	H34	1.089957
C11	H33	1.090279
C12	H35	1.090896
C12	H36	1.088252
C12	C13	1.499072
C13	C15	1.394249
C13	C14	1.392671
C14	C16	1.389215
C14	H37	1.081505
C15	H38	1.083849
C15	C17	1.386612
C16	H39	1.082306
C16	C18	1.387422
C17	H40	1.082312
C17	C18	1.389289
C18	H41	1.082185

Solvation input


CPCM Dielectric	-0.02380648Eh
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	-1113.72450631	Eh
Nuclear Repulsion	1527.79988346	Eh
Electronic Energy	-2641.52438976	Eh
One Electron Energy	-4556.41816818	Eh
Two Electron Energy	1914.89377841	Eh
Potential Energy	-2223.37837674	Eh
Kinetic Energy	1109.65387044	Eh
Virial Ratio	2.00366838
Dispersion correction	-0.021341883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38191	-18.45558	0.92632
y	-7.66385	7.63497	-0.02888
z	-6.62491	5.30940	-1.31551
μ [Debye]			4.09022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72450631	Eh
Final Single Point Energy	-1113.74584819
CPCM Dielectric	-0.02380648	Eh
Nuclear Repulsion	1527.79988346	Eh
Dispersion correction	-0.021341883	Eh

Report data

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