eptc_CONF9_water

Title:	eptc_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368133
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_CONF9_water
S	-1.602505	-0.591767	-0.493229
O	-0.825051	1.705103	0.538969
N	0.662473	0.001149	0.751692
C	1.652962	0.840281	1.420569
C	1.051984	-1.366272	0.434895
C	2.807196	1.286147	0.532596
C	1.575310	-1.590577	-0.980123
C	-0.500215	0.541958	0.349222
C	2.380254	2.088530	-0.685698
C	1.879031	-3.061918	-1.211078
C	-3.101713	0.417890	-0.622875
C	-3.908007	0.468635	0.658593
H	2.042849	0.269756	2.265815
H	1.148589	1.709670	1.837176
H	0.211164	-2.037159	0.631439
H	1.822996	-1.647344	1.153882
H	3.471412	1.888839	1.157187
H	3.395876	0.419398	0.222457
H	0.842170	-1.247186	-1.712776
H	2.477278	-0.997060	-1.139363
H	1.740469	1.507985	-1.352518
H	1.833594	2.988695	-0.400879
H	3.249149	2.401288	-1.265571
H	2.630828	-3.428713	-0.510015
H	0.984948	-3.675447	-1.086571
H	2.258298	-3.232160	-2.218546
H	-2.833095	1.411140	-0.978813
H	-3.674694	-0.058989	-1.419129
H	-4.214568	-0.528715	0.971805
H	-3.345218	0.923021	1.472579
H	-4.810112	1.062778	0.504335

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	C8	1.791675
S1	C11	1.812137
O2	C8	1.222468
N3	C8	1.343987
N3	C5	1.456681
N3	C4	1.460345
C4	H14	1.088021
C4	C6	1.523006
C4	H13	1.091765
C5	H15	1.093479
C5	C7	1.525273
C5	H16	1.091056
C6	H18	1.092696
C6	H17	1.092948
C6	C9	1.519980
C7	C10	1.520010
C7	H20	1.091406
C7	H19	1.091875
C9	H22	1.090989
C9	H23	1.090435
C9	H21	1.091332
C10	H26	1.089870
C10	H24	1.091433
C10	H25	1.091469
C11	H27	1.088758
C11	C12	1.514875
C11	H28	1.090753
C12	H31	1.091144
C12	H30	1.088931
C12	H29	1.089398

Solvation input


CPCM Dielectric	-0.02018478Eh
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	-882.66731474	Eh
Nuclear Repulsion	881.59794567	Eh
Electronic Energy	-1764.26526041	Eh
One Electron Energy	-2957.37076683	Eh
Two Electron Energy	1193.10550641	Eh
Potential Energy	-1762.32383203	Eh
Kinetic Energy	879.65651729	Eh
Virial Ratio	2.00342270
Dispersion correction	-0.013002182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69031	-7.81191	0.87840
y	-2.23126	1.02082	-1.21044
z	-1.74529	1.76960	0.02431
μ [Debye]			3.80195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66731474	Eh
Final Single Point Energy	-882.68031692
CPCM Dielectric	-0.02018478	Eh
Nuclear Repulsion	881.59794567	Eh
Dispersion correction	-0.013002182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License