eptc_CONF4_water

Title:	eptc_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368141
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_CONF4_water
S	-1.245685	1.246174	-0.363716
O	-0.972406	-0.827654	1.228551
N	0.911414	-0.244352	0.113074
C	1.638440	0.615540	-0.809821
C	1.668271	-1.363554	0.667983
C	2.564756	1.614479	-0.127412
C	1.766277	-2.558557	-0.271816
C	-0.382591	-0.101748	0.441680
C	1.855274	2.655361	0.722283
C	0.435781	-3.210566	-0.610980
C	-2.942302	0.939027	0.198033
C	-3.636290	-0.192565	-0.531257
H	0.940147	1.137799	-1.464609
H	2.224529	-0.029192	-1.468029
H	1.224296	-1.661039	1.615874
H	2.671521	-1.002149	0.898983
H	3.299798	1.078733	0.478861
H	3.133905	2.110144	-0.917400
H	2.277077	-2.262714	-1.191753
H	2.419669	-3.289626	0.210389
H	1.283929	2.202474	1.533349
H	2.576669	3.335869	1.175852
H	1.166013	3.254659	0.126766
H	0.589592	-4.076576	-1.255543
H	-0.083080	-3.555652	0.283587
H	-0.230401	-2.530921	-1.143232
H	-2.938433	0.790440	1.276122
H	-3.452836	1.884664	0.010263
H	-3.142544	-1.147996	-0.362843
H	-4.664233	-0.282862	-0.176611
H	-3.668943	-0.009826	-1.604737

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	1.791783
S1	C11	1.813397
O2	C8	1.222288
N3	C8	1.342671
N3	C4	1.455925
N3	C5	1.460606
C4	H13	1.090465
C4	C6	1.523687
C4	H14	1.091979
C5	H16	1.091094
C5	H15	1.088167
C5	C7	1.523437
C6	H17	1.093105
C6	H18	1.092564
C6	C9	1.519468
C7	H20	1.092659
C7	H19	1.093034
C7	C10	1.519989
C9	H22	1.090517
C9	H21	1.090582
C9	H23	1.090357
C10	H24	1.090455
C10	H26	1.090416
C10	H25	1.090207
C11	H28	1.090932
C11	H27	1.088287
C11	C12	1.514590
C12	H31	1.089412
C12	H29	1.088576
C12	H30	1.091144

Solvation input


CPCM Dielectric	-0.02015820Eh
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	-882.66632449	Eh
Nuclear Repulsion	887.02962380	Eh
Electronic Energy	-1769.69594829	Eh
One Electron Energy	-2968.33597533	Eh
Two Electron Energy	1198.64002704	Eh
Potential Energy	-1762.32514929	Eh
Kinetic Energy	879.65882480	Eh
Virial Ratio	2.00341894
Dispersion correction	-0.013321420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43843	-4.26097	1.17745
y	-3.84842	4.26250	0.41408
z	-2.17424	1.26837	-0.90587
μ [Debye]			3.92002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66632449	Eh
Final Single Point Energy	-882.67964591
CPCM Dielectric	-0.0201582	Eh
Nuclear Repulsion	887.0296238	Eh
Dispersion correction	-0.013321420	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License