esprocarb_CONF87_water

Title:	esprocarb_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367932
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_CONF87_water
S	-0.461717	1.791797	-0.319531
O	0.649142	-0.241242	-1.594309
N	1.942168	0.721658	0.001403
C	3.051113	-0.241953	-0.143987
C	2.648012	-1.716331	0.041318
C	3.831335	0.029230	-1.425593
C	3.902553	-2.579339	0.160899
C	1.767508	-1.923063	1.268719
C	2.161325	1.818542	0.938886
C	0.824076	0.596009	-0.722108
C	1.782632	1.491631	2.370665
C	-1.845554	1.188468	-1.334487
C	-2.777803	0.296585	-0.570716
C	-3.987629	0.796065	-0.097354
C	-2.453735	-1.034220	-0.309736
C	-4.858153	-0.013301	0.621455
C	-3.321276	-1.843563	0.407781
C	-4.526934	-1.335900	0.877313
H	3.711105	-0.008785	0.696383
H	2.100726	-2.056933	-0.839472
H	3.272922	-0.261056	-2.315360
H	4.075507	1.089139	-1.506891
H	4.774246	-0.515443	-1.430289
H	4.535756	-2.250060	0.988550
H	3.628797	-3.618111	0.350669
H	4.506903	-2.569526	-0.745948
H	2.275185	-1.596089	2.179192
H	0.817322	-1.390185	1.209355
H	1.532410	-2.981761	1.388923
H	3.218594	2.081170	0.882132
H	1.634094	2.709868	0.596797
H	1.952492	2.364187	3.002044
H	0.731802	1.215058	2.455573
H	2.385107	0.673853	2.766299
H	-1.435417	0.697766	-2.215748
H	-2.364061	2.085020	-1.673948
H	-4.252899	1.828189	-0.294051
H	-1.520090	-1.444392	-0.672327
H	-5.795523	0.391681	0.980226
H	-3.056530	-2.875572	0.598647
H	-5.203663	-1.968958	1.436249

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	1.801455
S1	C12	1.819106
O2	C10	1.221608
N3	C4	1.476294
N3	C9	1.459472
N3	C10	1.337679
C4	C6	1.524730
C4	H19	1.093699
C4	C5	1.539681
C5	C7	1.527402
C5	H20	1.091477
C5	C8	1.524644
C6	H22	1.090705
C6	H21	1.089852
C6	H23	1.088932
C7	H25	1.090872
C7	H24	1.092876
C7	H26	1.089820
C8	H27	1.092524
C8	H28	1.091025
C8	H29	1.091129
C9	H31	1.090623
C9	H30	1.090877
C9	C11	1.516664
C11	H32	1.090342
C11	H34	1.090075
C11	H33	1.089929
C12	C13	1.499296
C12	H35	1.088863
C12	H36	1.089903
C13	C14	1.391844
C13	C15	1.394336
C14	H37	1.083669
C14	C16	1.389090
C15	H38	1.082315
C15	C17	1.386540
C16	C18	1.387241
C16	H39	1.082308
C17	H40	1.082388
C17	C18	1.389890
C18	H41	1.082189

Solvation input


CPCM Dielectric	-0.02360717Eh
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	-1113.72525906	Eh
Nuclear Repulsion	1507.18605977	Eh
Electronic Energy	-2620.91131883	Eh
One Electron Energy	-4515.07151687	Eh
Two Electron Energy	1894.16019804	Eh
Potential Energy	-2223.37424841	Eh
Kinetic Energy	1109.64898935	Eh
Virial Ratio	2.00367348
Dispersion correction	-0.020539976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32428	-19.41782	0.90646
y	-8.05677	8.68842	0.63165
z	7.56674	-6.44356	1.12318
μ [Debye]			4.00460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72525906	Eh
Final Single Point Energy	-1113.74579904
CPCM Dielectric	-0.02360717	Eh
Nuclear Repulsion	1507.18605977	Eh
Dispersion correction	-0.020539976	Eh

Report data

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