esprocarb_CONF41_water

Title:	esprocarb_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367959
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_CONF41_water
S	-0.518142	1.707596	-0.013144
O	0.591462	-0.167516	-1.505473
N	1.838280	0.516617	0.261911
C	2.999662	-0.322256	-0.092609
C	2.711297	-1.824350	0.070903
C	3.605470	0.054434	-1.441173
C	3.987799	-2.633816	-0.136998
C	2.120190	-2.128451	1.443222
C	2.001869	1.392539	1.415880
C	0.748326	0.528962	-0.514471
C	2.696635	2.698467	1.074422
C	-1.880442	1.277318	-1.138486
C	-2.864440	0.327808	-0.523418
C	-4.060807	0.808785	0.000985
C	-2.604276	-1.040150	-0.455419
C	-4.982052	-0.055548	0.578539
C	-3.523149	-1.904725	0.120616
C	-4.715428	-1.415619	0.640311
H	3.745761	-0.068648	0.665308
H	1.992512	-2.133789	-0.691818
H	3.045308	-0.340234	-2.286887
H	3.664725	1.138295	-1.545286
H	4.622555	-0.329267	-1.510977
H	4.779792	-2.306470	0.541326
H	3.802832	-3.690811	0.060032
H	4.368394	-2.558633	-1.155559
H	2.807132	-1.836827	2.241672
H	1.172997	-1.615213	1.613289
H	1.931068	-3.197750	1.549244
H	1.033761	1.579671	1.881454
H	2.576757	0.843836	2.161776
H	3.702526	2.524436	0.690614
H	2.139652	3.262115	0.325608
H	2.783927	3.319264	1.966200
H	-1.453929	0.889313	-2.062275
H	-2.361513	2.226373	-1.376262
H	-4.276256	1.869673	-0.046488
H	-1.680851	-1.434875	-0.859322
H	-5.908554	0.335455	0.978631
H	-3.308954	-2.964855	0.161858
H	-5.432008	-2.091733	1.088114

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	1.801235
S1	C12	1.818624
O2	C10	1.221382
N3	C10	1.338253
N3	C4	1.475873
N3	C9	1.457959
C4	C6	1.525622
C4	H19	1.093352
C4	C5	1.538238
C5	C8	1.524842
C5	C7	1.525751
C5	H20	1.092771
C6	H22	1.090461
C6	H21	1.088474
C6	H23	1.089294
C7	H25	1.090996
C7	H26	1.089941
C7	H24	1.092946
C8	H29	1.091058
C8	H27	1.092912
C8	H28	1.090647
C9	C11	1.518137
C9	H31	1.089923
C9	H30	1.090418
C11	H32	1.090602
C11	H34	1.090081
C11	H33	1.090253
C12	H35	1.088966
C12	H36	1.090262
C12	C13	1.499377
C13	C15	1.394137
C13	C14	1.391988
C14	H37	1.083584
C14	C16	1.389004
C15	H38	1.082432
C15	C17	1.386951
C16	H39	1.082295
C16	C18	1.387335
C17	H40	1.082338
C17	C18	1.389546
C18	H41	1.082194

Solvation input


CPCM Dielectric	-0.02352395Eh
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	-1113.72532922	Eh
Nuclear Repulsion	1494.01147707	Eh
Electronic Energy	-2607.73680629	Eh
One Electron Energy	-4488.68386907	Eh
Two Electron Energy	1880.94706278	Eh
Potential Energy	-2223.38113926	Eh
Kinetic Energy	1109.65581004	Eh
Virial Ratio	2.00366737
Dispersion correction	-0.019840544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.52593	-21.64218	0.88375
y	-6.36776	6.85097	0.48321
z	4.41487	-3.20558	1.20929
μ [Debye]			4.00031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72532922	Eh
Final Single Point Energy	-1113.74516976
CPCM Dielectric	-0.02352395	Eh
Nuclear Repulsion	1494.01147707	Eh
Dispersion correction	-0.019840544	Eh

Report data

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