eptc_CONF3_water

Title:	eptc_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368146
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF3_water
S	-1.374791	1.364798	-0.012979
O	-1.280366	-1.106579	0.909310
N	0.671781	-0.315781	0.081202
C	1.445524	0.737510	-0.560109
C	1.386037	-1.540125	0.426116
C	2.076088	1.715764	0.420362
C	1.369013	-2.575686	-0.688483
C	-0.631018	-0.213525	0.384282
C	2.885405	2.778627	-0.304186
C	2.133259	-3.829581	-0.294176
C	-3.105740	1.047724	0.423434
C	-3.866053	0.268994	-0.630280
H	0.823249	1.266517	-1.285006
H	2.225917	0.250395	-1.148234
H	0.967392	-1.960691	1.340361
H	2.415439	-1.260492	0.660262
H	1.296045	2.187262	1.022609
H	2.718812	1.166597	1.113598
H	0.334710	-2.830174	-0.932148
H	1.807310	-2.142155	-1.591660
H	3.691606	2.334167	-0.890459
H	2.260650	3.356597	-0.987248
H	3.337007	3.477444	0.399756
H	1.694311	-4.301623	0.586508
H	2.126137	-4.564616	-1.098959
H	3.175992	-3.605295	-0.062856
H	-3.143615	0.564480	1.397728
H	-3.533416	2.043656	0.547504
H	-3.436847	-0.718020	-0.794548
H	-4.901182	0.133243	-0.312691
H	-3.876203	0.798635	-1.582307

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	C11	1.813057
S1	C8	1.789446
O2	C8	1.222642
N3	C8	1.341491
N3	C5	1.458816
N3	C4	1.455809
C4	H14	1.091872
C4	C6	1.521813
C4	H13	1.092039
C5	C7	1.521515
C5	H16	1.092102
C5	H15	1.089946
C6	C9	1.519750
C6	H18	1.093277
C6	H17	1.092465
C7	H20	1.093518
C7	C10	1.520461
C7	H19	1.092666
C9	H23	1.089873
C9	H22	1.091303
C9	H21	1.091431
C10	H26	1.091378
C10	H25	1.089955
C10	H24	1.091377
C11	C12	1.514863
C11	H27	1.088213
C11	H28	1.090954
C12	H31	1.089485
C12	H29	1.088760
C12	H30	1.091230

Solvation input


CPCM Dielectric	-0.02037647Eh
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	-882.66895192	Eh
Nuclear Repulsion	860.86539556	Eh
Electronic Energy	-1743.53434748	Eh
One Electron Energy	-2915.83282238	Eh
Two Electron Energy	1172.29847490	Eh
Potential Energy	-1762.32128789	Eh
Kinetic Energy	879.65233597	Eh
Virial Ratio	2.00342933
Dispersion correction	-0.011606379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46001	-8.28971	1.17030
y	-3.48085	4.14416	0.66331
z	-3.54333	2.89798	-0.64535
μ [Debye]			3.79237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66895192	Eh
Final Single Point Energy	-882.6805583
CPCM Dielectric	-0.02037647	Eh
Nuclear Repulsion	860.86539556	Eh
Dispersion correction	-0.011606379	Eh

Report data

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