eptc_CONF10_gas

Title:	eptc_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368208
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_CONF10_gas
S	-1.314348	1.282251	0.413333
O	-1.321010	-1.331869	0.752830
N	0.739964	-0.376836	0.723917
C	1.562362	0.805584	0.545506
C	1.409168	-1.639346	0.996760
C	1.827647	1.197494	-0.905650
C	2.106562	-2.257881	-0.210137
C	-0.613434	-0.357004	0.652153
C	2.649217	2.474647	-0.992019
C	1.170870	-2.544953	-1.373870
C	-3.070545	0.850269	0.305583
C	-3.480569	0.327098	-1.057441
H	2.513421	0.611932	1.048020
H	1.118757	1.650610	1.081110
H	0.669002	-2.335107	1.387037
H	2.137901	-1.468414	1.794674
H	2.347651	0.383898	-1.416168
H	0.877357	1.335228	-1.424700
H	2.930180	-1.617831	-0.539864
H	2.573870	-3.186892	0.128072
H	3.614849	2.367357	-0.494444
H	2.844632	2.748412	-2.028160
H	2.128576	3.312038	-0.524757
H	1.701772	-3.035146	-2.189899
H	0.348203	-3.192408	-1.070379
H	0.733443	-1.628855	-1.771752
H	-3.299200	0.135997	1.094501
H	-3.591315	1.779402	0.542017
H	-2.964503	-0.601725	-1.290395
H	-4.553163	0.126489	-1.075311
H	-3.260904	1.050601	-1.841702

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	1.811752
S1	C8	1.798742
O2	C8	1.208785
N3	C8	1.355444
N3	C5	1.454719
N3	C4	1.451305
C4	H14	1.094407
C4	H13	1.092948
C4	C6	1.526376
C5	C7	1.524974
C5	H16	1.094046
C5	H15	1.088230
C6	H17	1.092232
C6	C9	1.521038
C6	H18	1.091529
C7	H20	1.093537
C7	H19	1.093952
C7	C10	1.520593
C9	H23	1.091157
C9	H22	1.089368
C9	H21	1.091576
C10	H24	1.089977
C10	H25	1.089993
C10	H26	1.090361
C11	H27	1.088512
C11	H28	1.091050
C11	C12	1.516464
C12	H30	1.091339
C12	H31	1.089392
C12	H29	1.087798

Total SCF energy

	Value	Units
Total Energy	-882.66116448	Eh
Nuclear Repulsion	883.42624286	Eh
Electronic Energy	-1766.08740733	Eh
One Electron Energy	-2960.64386620	Eh
Two Electron Energy	1194.55645887	Eh
Potential Energy	-1762.33654032	Eh
Kinetic Energy	879.67537585	Eh
Virial Ratio	2.00339419
Dispersion correction	-0.013069885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45690	-7.71931	0.73759
y	-1.45162	1.81603	0.36441
z	-8.27263	8.11074	-0.16189
μ [Debye]			2.13123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66116448	Eh
Final Single Point Energy	-882.67423436
Nuclear Repulsion	883.42624286	Eh
Dispersion correction	-0.013069885	Eh

Report data

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