esprocarb_CONF56_water

Title:	esprocarb_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367951
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_CONF56_water
S	-0.458487	1.738849	0.444317
O	0.450540	-0.413227	1.675113
N	1.890929	0.539857	0.195336
C	2.971996	-0.409365	0.515498
C	3.201524	-1.413697	-0.625055
C	4.237800	0.336845	0.926233
C	4.330541	-2.380451	-0.280135
C	1.935464	-2.200938	-0.945517
C	2.112213	1.511642	-0.872251
C	0.719314	0.440115	0.842487
C	1.501154	1.145482	-2.216204
C	-1.926388	1.203165	1.376954
C	-2.870791	0.376929	0.556889
C	-2.670053	-0.990878	0.378168
C	-3.970529	0.977201	-0.050616
C	-3.550246	-1.738548	-0.390228
C	-4.852273	0.230483	-0.820765
C	-4.644284	-1.130579	-0.993378
H	2.634717	-0.973857	1.384448
H	3.507292	-0.857300	-1.518747
H	4.922283	-0.340944	1.433971
H	4.775155	0.762740	0.077607
H	4.007755	1.142136	1.623899
H	5.294028	-1.881561	-0.178808
H	4.127135	-2.909646	0.654236
H	4.438288	-3.131744	-1.063968
H	2.110894	-2.880337	-1.781086
H	1.625225	-2.806559	-0.090744
H	1.096319	-1.561974	-1.222133
H	1.761242	2.494848	-0.550425
H	3.187882	1.627364	-0.989391
H	0.426637	0.980144	-2.150848
H	1.666943	1.964203	-2.917225
H	1.958672	0.252322	-2.639024
H	-2.405039	2.130541	1.692603
H	-1.597264	0.685756	2.276628
H	-1.823571	-1.477995	0.844124
H	-4.140750	2.038992	0.083691
H	-3.383109	-2.800600	-0.515610
H	-5.704370	0.712741	-1.282060
H	-5.332078	-1.715583	-1.589961

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	C10	1.797906
S1	C12	1.819753
O2	C10	1.222169
N3	C9	1.460505
N3	C4	1.473849
N3	C10	1.342175
C4	H19	1.089717
C4	C5	1.536954
C4	C6	1.525710
C5	C7	1.525865
C5	H20	1.096247
C5	C8	1.524911
C6	H21	1.088904
C6	H22	1.091010
C6	H23	1.090024
C7	H25	1.092918
C7	H24	1.089709
C7	H26	1.091075
C8	H28	1.092548
C8	H27	1.091116
C8	H29	1.090392
C9	H30	1.092450
C9	H31	1.088199
C9	C11	1.521077
C11	H32	1.089126
C11	H33	1.090514
C11	H34	1.088960
C12	H36	1.088783
C12	H35	1.090306
C12	C13	1.499023
C13	C14	1.393963
C13	C15	1.392412
C14	C16	1.387149
C14	H37	1.082095
C15	H38	1.083704
C15	C17	1.388593
C16	C18	1.389365
C16	H39	1.082409
C17	C18	1.387640
C17	H40	1.082329
C18	H41	1.082221

Solvation input


CPCM Dielectric	-0.02383277Eh
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	-1113.72659104	Eh
Nuclear Repulsion	1499.39503329	Eh
Electronic Energy	-2613.12162433	Eh
One Electron Energy	-4499.37829049	Eh
Two Electron Energy	1886.25666617	Eh
Potential Energy	-2223.37284950	Eh
Kinetic Energy	1109.64625846	Eh
Virial Ratio	2.00367715
Dispersion correction	-0.020115880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.70423	-20.71949	0.98474
y	-8.03305	8.68093	0.64788
z	-8.21784	7.08377	-1.13407
μ [Debye]			4.15767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72659104	Eh
Final Single Point Energy	-1113.74670692
CPCM Dielectric	-0.02383277	Eh
Nuclear Repulsion	1499.39503329	Eh
Dispersion correction	-0.020115880	Eh

Report data

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