molinate_CONF9_water

Title:	molinate_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367273
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF9_water
S	1.744204	-0.764810	-0.544853
O	0.920342	1.685064	-0.025578
N	-0.634171	0.333812	-0.956406
C	-2.745759	-1.059170	0.668061
C	-2.230019	0.160981	1.437029
C	-1.665597	-1.786341	-0.130176
C	-2.196462	1.470587	0.650602
C	-1.098701	-1.003427	-1.304180
C	-1.672207	1.344209	-0.780063
C	0.588650	0.593944	-0.464258
C	3.226449	0.000263	0.166014
C	3.224102	0.048836	1.680225
H	-3.161268	-1.773070	1.382807
H	-3.576231	-0.774648	0.013000
H	-2.851761	0.322878	2.320257
H	-1.229926	-0.064434	1.820900
H	-2.068843	-2.719764	-0.531285
H	-0.853707	-2.066563	0.547102
H	-1.604904	2.199472	1.207289
H	-3.205589	1.884954	0.584639
H	-0.294597	-1.565054	-1.781940
H	-1.863215	-0.880222	-2.072712
H	-2.484277	1.059442	-1.447445
H	-1.310364	2.307908	-1.138121
H	4.043103	-0.626903	-0.193456
H	3.365544	0.984888	-0.276361
H	3.146226	-0.950896	2.106057
H	4.156622	0.491092	2.034249
H	2.403016	0.649257	2.067620

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	1.813207
S1	C10	1.785501
O2	C10	1.221885
N3	C10	1.343566
N3	C8	1.457718
N3	C9	1.459287
C4	H14	1.095327
C4	C5	1.531688
C4	H13	1.092320
C4	C6	1.527321
C5	H16	1.094694
C5	H15	1.092184
C5	C7	1.527960
C6	H17	1.093057
C6	H18	1.093799
C6	C8	1.520727
C7	H20	1.092881
C7	H19	1.091382
C7	C9	1.528927
C8	H21	1.090992
C8	H22	1.091010
C9	H24	1.089886
C9	H23	1.089013
C11	C12	1.514992
C11	H25	1.090633
C11	H26	1.088361
C12	H28	1.091108
C12	H29	1.088468
C12	H27	1.089432

Solvation input


CPCM Dielectric	-0.01956419Eh
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	-881.46147596	Eh
Nuclear Repulsion	883.03685553	Eh
Electronic Energy	-1764.49833149	Eh
One Electron Energy	-2959.14212923	Eh
Two Electron Energy	1194.64379774	Eh
Potential Energy	-1759.96312230	Eh
Kinetic Energy	878.50164634	Eh
Virial Ratio	2.00336918
Dispersion correction	-0.012650550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92488	5.97123	-0.95365
y	-1.61847	0.48730	-1.13117
z	6.36782	-6.62033	-0.25251
μ [Debye]			3.81503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46147596	Eh
Final Single Point Energy	-881.47412651
CPCM Dielectric	-0.01956419	Eh
Nuclear Repulsion	883.03685553	Eh
Dispersion correction	-0.012650550	Eh

Report data

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