eptc_CONF34_water

Title:	eptc_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368143
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_CONF34_water
S	-1.694669	-0.847599	0.463239
O	-0.684126	1.558436	0.782488
N	0.845656	-0.112702	0.822744
C	1.948420	0.826945	1.027929
C	1.177979	-1.532062	0.801906
C	2.637340	1.337535	-0.234296
C	1.842978	-2.029838	-0.475282
C	-0.402214	0.371999	0.701069
C	1.766593	2.137813	-1.189245
C	1.022490	-1.821197	-1.736528
C	-3.134464	0.229057	0.225309
C	-3.218512	0.833133	-1.161908
H	2.685343	0.313152	1.647184
H	1.588213	1.670383	1.616877
H	0.282270	-2.121103	0.999581
H	1.840702	-1.721549	1.649010
H	3.466027	1.964555	0.106053
H	3.095941	0.504866	-0.770300
H	2.825707	-1.567584	-0.587514
H	2.032300	-3.096511	-0.330711
H	2.362725	2.497123	-2.028925
H	0.955062	1.539672	-1.605830
H	1.327650	3.009580	-0.703087
H	1.556077	-2.199574	-2.608965
H	0.065796	-2.341470	-1.682628
H	0.813266	-0.765645	-1.916436
H	-3.985562	-0.428097	0.408470
H	-3.148682	0.988383	1.005722
H	-2.365065	1.473515	-1.378739
H	-3.265280	0.059479	-1.927430
H	-4.120489	1.441487	-1.245836

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	1.813507
S1	C8	1.792881
O2	C8	1.222185
N3	C8	1.344217
N3	C5	1.457894
N3	C4	1.463259
C4	C6	1.525950
C4	H14	1.089953
C4	H13	1.091107
C5	H16	1.092105
C5	C7	1.523553
C5	H15	1.090110
C6	H18	1.091308
C6	H17	1.093487
C6	C9	1.520057
C7	C10	1.519037
C7	H20	1.092948
C7	H19	1.091802
C9	H21	1.090660
C9	H23	1.090412
C9	H22	1.090825
C10	H24	1.090427
C10	H25	1.090345
C10	H26	1.091023
C11	C12	1.515369
C11	H28	1.088955
C11	H27	1.090764
C12	H29	1.088796
C12	H31	1.091192
C12	H30	1.089381

Solvation input


CPCM Dielectric	-0.02008311Eh
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	-882.66475003	Eh
Nuclear Repulsion	896.39821010	Eh
Electronic Energy	-1779.06296013	Eh
One Electron Energy	-2987.06188837	Eh
Two Electron Energy	1207.99892824	Eh
Potential Energy	-1762.31086581	Eh
Kinetic Energy	879.64611578	Eh
Virial Ratio	2.00343165
Dispersion correction	-0.014291789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71347	-6.78093	0.93254
y	1.03634	-2.23491	-1.19856
z	-9.23851	9.09224	-0.14628
μ [Debye]			3.87787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66475003	Eh
Final Single Point Energy	-882.67904182
CPCM Dielectric	-0.02008311	Eh
Nuclear Repulsion	896.3982101	Eh
Dispersion correction	-0.014291789	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License