esprocarb_CONF111_water

Title:	esprocarb_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367990
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_CONF111_water
S	-0.452973	2.029295	0.128918
O	0.384591	0.201665	1.817262
N	1.751321	0.529827	0.028294
C	2.640511	-0.575874	0.424860
C	2.327333	-1.893227	-0.315788
C	4.109731	-0.185676	0.340966
C	0.898223	-2.372806	-0.079671
C	2.627098	-1.886499	-1.812144
C	2.059065	1.302982	-1.170740
C	0.655341	0.767021	0.769206
C	2.694934	2.655637	-0.893896
C	-1.976244	1.597552	1.026594
C	-2.607501	0.339126	0.510833
C	-3.228601	0.331363	-0.737958
C	-2.577382	-0.839412	1.250793
C	-3.798349	-0.828540	-1.238877
C	-3.142775	-2.005036	0.747635
C	-3.751650	-2.004624	-0.498757
H	2.437551	-0.764722	1.478194
H	2.999037	-2.624977	0.147091
H	4.717011	-1.025557	0.679926
H	4.443912	0.067256	-0.664778
H	4.329038	0.660066	0.992322
H	0.164541	-1.694920	-0.521888
H	0.748020	-3.348770	-0.544250
H	0.667836	-2.477653	0.980852
H	3.634798	-1.536614	-2.040133
H	2.542453	-2.899462	-2.209171
H	1.919422	-1.268408	-2.367408
H	2.731181	0.713624	-1.787611
H	1.152830	1.422697	-1.767885
H	2.052503	3.302045	-0.295556
H	3.645037	2.549942	-0.371317
H	2.887816	3.165836	-1.837954
H	-2.625084	2.457100	0.850970
H	-1.778167	1.555937	2.095892
H	-3.266557	1.243231	-1.322746
H	-2.114179	-0.849133	2.228706
H	-4.280932	-0.815508	-2.207641
H	-3.106870	-2.914243	1.333856
H	-4.192502	-2.912117	-0.890360

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	1.797683
S1	C12	1.820049
O2	C10	1.221210
N3	C9	1.459506
N3	C4	1.473261
N3	C10	1.344018
C4	C6	1.522465
C4	H19	1.089206
C4	C5	1.543392
C5	C7	1.525812
C5	H20	1.095856
C5	C8	1.526101
C6	H22	1.089574
C6	H21	1.090451
C6	H23	1.089789
C7	H24	1.092417
C7	H25	1.091284
C7	H26	1.090312
C8	H28	1.091279
C8	H27	1.090806
C8	H29	1.091403
C9	C11	1.520081
C9	H30	1.086100
C9	H31	1.091868
C11	H33	1.089475
C11	H32	1.090216
C11	H34	1.090299
C12	H36	1.088285
C12	H35	1.091174
C12	C13	1.499377
C13	C14	1.394742
C13	C15	1.391905
C14	H37	1.083938
C14	C16	1.385968
C15	C17	1.389790
C15	H38	1.082112
C16	H39	1.082386
C16	C18	1.390371
C17	H40	1.082405
C17	C18	1.387163
C18	H41	1.082242

Solvation input


CPCM Dielectric	-0.02459976Eh
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	-1113.72458146	Eh
Nuclear Repulsion	1537.42571503	Eh
Electronic Energy	-2651.15029650	Eh
One Electron Energy	-4575.77435897	Eh
Two Electron Energy	1924.62406247	Eh
Potential Energy	-2223.37283517	Eh
Kinetic Energy	1109.64825371	Eh
Virial Ratio	2.00367353
Dispersion correction	-0.021728249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.58768	-17.69346	0.89422
y	-7.58635	7.63499	0.04864
z	-7.95580	6.58368	-1.37212
μ [Debye]			4.16475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72458146	Eh
Final Single Point Energy	-1113.74630971
CPCM Dielectric	-0.02459976	Eh
Nuclear Repulsion	1537.42571503	Eh
Dispersion correction	-0.021728249	Eh

Report data

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