esprocarb_CONF29_water

Title:	esprocarb_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367967
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_CONF29_water
S	-0.513177	0.605532	-1.410509
O	0.244550	-1.529732	-0.062971
N	1.704701	0.210132	-0.010775
C	2.734984	-0.573805	0.686486
C	3.913284	-0.910257	-0.248071
C	3.172913	0.129255	1.964578
C	4.834108	-1.935248	0.408854
C	3.441763	-1.431122	-1.601138
C	2.035655	1.575210	-0.405246
C	0.562471	-0.392173	-0.375576
C	1.429608	2.646114	0.486363
C	-2.012481	-0.426034	-1.476560
C	-2.974384	-0.118558	-0.369119
C	-3.957313	0.851665	-0.553250
C	-2.902477	-0.774263	0.858337
C	-4.845358	1.165619	0.465710
C	-3.787817	-0.459293	1.879476
C	-4.760918	0.512748	1.688191
H	2.264450	-1.514905	0.969979
H	4.495184	0.003440	-0.416078
H	2.314741	0.384643	2.585756
H	3.812427	-0.525343	2.554763
H	3.736861	1.041853	1.763885
H	5.280599	-1.569226	1.333094
H	4.292983	-2.855713	0.640948
H	5.653810	-2.196397	-0.261698
H	4.297448	-1.705945	-2.219761
H	2.819448	-2.321642	-1.488478
H	2.868385	-0.689686	-2.159229
H	3.121028	1.665336	-0.393133
H	1.754998	1.741832	-1.447691
H	0.342098	2.587656	0.511825
H	1.798161	2.571279	1.508535
H	1.700069	3.631377	0.105568
H	-1.719020	-1.473764	-1.495925
H	-2.456333	-0.195462	-2.445666
H	-4.031068	1.362964	-1.505986
H	-2.154400	-1.538735	1.020161
H	-5.605913	1.918277	0.302919
H	-3.718136	-0.977667	2.827065
H	-5.451965	0.756110	2.484611

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	1.821100
S1	C10	1.795416
O2	C10	1.221817
N3	C4	1.470447
N3	C9	1.458964
N3	C10	1.341842
C4	C6	1.523021
C4	C5	1.541099
C4	H19	1.089697
C5	C7	1.526458
C5	C8	1.524606
C5	H20	1.096210
C6	H23	1.091398
C6	H21	1.089745
C6	H22	1.088942
C7	H24	1.089746
C7	H25	1.092675
C7	H26	1.090757
C8	H27	1.091063
C8	H29	1.090851
C8	H28	1.092243
C9	H30	1.089176
C9	H31	1.092347
C9	C11	1.519571
C11	H32	1.089378
C11	H34	1.090366
C11	H33	1.089159
C12	H35	1.088224
C12	C13	1.498741
C12	H36	1.090566
C13	C15	1.393473
C13	C14	1.393336
C14	H37	1.083777
C14	C16	1.387613
C15	H38	1.081769
C15	C17	1.387717
C16	C18	1.388463
C16	H39	1.082330
C17	C18	1.388661
C17	H40	1.082355
C18	H41	1.082153

Solvation input


CPCM Dielectric	-0.02397111Eh
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	-1113.72712556	Eh
Nuclear Repulsion	1491.67988873	Eh
Electronic Energy	-2605.40701429	Eh
One Electron Energy	-4483.99693120	Eh
Two Electron Energy	1878.58991690	Eh
Potential Energy	-2223.38307411	Eh
Kinetic Energy	1109.65594855	Eh
Virial Ratio	2.00366886
Dispersion correction	-0.019649866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91051	-22.87072	1.03979
y	0.35575	0.89703	1.25278
z	4.57044	-4.58733	-0.01690
μ [Debye]			4.13845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72712556	Eh
Final Single Point Energy	-1113.74677543
CPCM Dielectric	-0.02397111	Eh
Nuclear Repulsion	1491.67988873	Eh
Dispersion correction	-0.019649866	Eh

Report data

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