esprocarb_CONF73_water

Title:	esprocarb_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367942
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_CONF73_water
S	-0.498104	2.237100	-0.199748
O	0.430888	0.271007	-1.666393
N	1.607536	0.640898	0.230639
C	2.540938	-0.471058	-0.030381
C	1.847559	-1.847997	-0.014551
C	3.402475	-0.236103	-1.267640
C	2.897168	-2.953106	0.065046
C	0.862890	-1.982691	1.142854
C	1.845857	1.426790	1.434224
C	0.619590	0.892932	-0.633468
C	2.867408	2.530065	1.225352
C	-1.989233	1.643490	-1.062910
C	-2.504778	0.365311	-0.470314
C	-3.013019	0.345777	0.828006
C	-2.462271	-0.825019	-1.189968
C	-3.460038	-0.837249	1.395485
C	-2.903017	-2.013670	-0.620298
C	-3.399259	-2.024508	0.674676
H	3.213267	-0.453952	0.831148
H	1.297658	-1.980708	-0.949051
H	3.777805	0.787377	-1.288140
H	4.270370	-0.894359	-1.250103
H	2.866870	-0.422386	-2.196976
H	2.416346	-3.930795	0.120303
H	3.554508	-2.967372	-0.804502
H	3.521628	-2.842401	0.954957
H	0.040747	-1.267607	1.085732
H	0.419403	-2.979540	1.147197
H	1.360067	-1.842253	2.106020
H	0.904428	1.840038	1.794926
H	2.186114	0.742760	2.211752
H	3.835686	2.125434	0.928190
H	2.542911	3.232908	0.456859
H	3.009801	3.087037	2.151576
H	-1.790774	1.551307	-2.129227
H	-2.706010	2.456725	-0.933575
H	-3.053506	1.264081	1.401951
H	-2.084861	-0.826228	-2.204325
H	-3.851617	-0.834696	2.404465
H	-2.858451	-2.931251	-1.192611
H	-3.738486	-2.950145	1.121202

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	1.801150
S1	C12	1.822330
O2	C10	1.220382
N3	C9	1.457066
N3	C4	1.475065
N3	C10	1.336503
C4	C5	1.541748
C4	H19	1.092955
C4	C6	1.525864
C5	C7	1.526198
C5	H20	1.092380
C5	C8	1.525550
C6	H23	1.088687
C6	H21	1.090323
C6	H22	1.089427
C7	H24	1.090926
C7	H26	1.092771
C7	H25	1.090144
C8	H28	1.091058
C8	H27	1.091113
C8	H29	1.092976
C9	H30	1.089573
C9	C11	1.518028
C9	H31	1.090056
C11	H32	1.090685
C11	H34	1.090130
C11	H33	1.090811
C12	H35	1.088538
C12	H36	1.091718
C12	C13	1.500233
C13	C15	1.391616
C13	C14	1.394391
C14	H37	1.083667
C14	C16	1.386149
C15	H38	1.082294
C15	C17	1.389846
C16	H39	1.082304
C16	C18	1.390267
C17	H40	1.082351
C17	C18	1.386842
C18	H41	1.082250

Solvation input


CPCM Dielectric	-0.02477598Eh
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	-1113.72358473	Eh
Nuclear Repulsion	1548.77054897	Eh
Electronic Energy	-2662.49413370	Eh
One Electron Energy	-4598.55625840	Eh
Two Electron Energy	1936.06212470	Eh
Potential Energy	-2223.38526077	Eh
Kinetic Energy	1109.66167604	Eh
Virial Ratio	2.00366049
Dispersion correction	-0.022342339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10055	-17.38245	0.71810
y	-9.71721	9.77697	0.05976
z	5.90480	-4.40368	1.50112
μ [Debye]			4.23239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72358473	Eh
Final Single Point Energy	-1113.74592707
CPCM Dielectric	-0.02477598	Eh
Nuclear Repulsion	1548.77054897	Eh
Dispersion correction	-0.022342339	Eh

Report data

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