eptc_CONF42_gas

Title:	eptc_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368191
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_CONF42_gas
S	-1.436898	0.886443	-0.303345
O	-1.096713	-1.252080	1.196335
N	0.797166	-0.451944	0.247772
C	1.473835	0.566572	-0.531176
C	1.603886	-1.464887	0.916121
C	1.917453	1.772825	0.288622
C	1.563299	-2.830254	0.240052
C	-0.533876	-0.443763	0.495561
C	2.624365	2.809710	-0.571100
C	2.030947	-2.813764	-1.207240
C	-3.116917	0.482879	0.247611
C	-4.086017	1.458901	-0.398723
H	0.834708	0.886488	-1.358200
H	2.341609	0.100946	-1.004003
H	1.281868	-1.559775	1.953911
H	2.631134	-1.093046	0.938899
H	1.044870	2.218327	0.771141
H	2.580964	1.439740	1.091825
H	2.194259	-3.505836	0.824377
H	0.549701	-3.228632	0.302788
H	3.509372	2.393611	-1.055941
H	1.967376	3.189221	-1.355220
H	2.948571	3.662245	0.024675
H	1.391913	-2.183545	-1.826997
H	3.054781	-2.444169	-1.297044
H	2.009199	-3.815340	-1.636462
H	-3.346166	-0.542520	-0.036373
H	-3.161019	0.546185	1.333479
H	-3.869899	2.489911	-0.119703
H	-4.059819	1.390596	-1.486014
H	-5.102755	1.234986	-0.076265

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	1.813527
S1	C8	1.795313
O2	C8	1.208820
N3	C8	1.353935
N3	C5	1.457237
N3	C4	1.449833
C4	H14	1.092431
C4	C6	1.524438
C4	H13	1.093068
C5	C7	1.524121
C5	H16	1.092714
C5	H15	1.090737
C6	H18	1.093768
C6	C9	1.521176
C6	H17	1.092107
C7	H19	1.093598
C7	C10	1.521059
C7	H20	1.090881
C9	H21	1.091534
C9	H22	1.091104
C9	H23	1.089437
C10	H24	1.090706
C10	H25	1.092200
C10	H26	1.089889
C11	H28	1.088606
C11	H27	1.088414
C11	C12	1.519711
C12	H30	1.089749
C12	H29	1.089743
C12	H31	1.089896

Total SCF energy

	Value	Units
Total Energy	-882.66088543	Eh
Nuclear Repulsion	866.36935619	Eh
Electronic Energy	-1749.03024162	Eh
One Electron Energy	-2926.50016839	Eh
Two Electron Energy	1177.46992676	Eh
Potential Energy	-1762.33289306	Eh
Kinetic Energy	879.67200762	Eh
Virial Ratio	2.00339772
Dispersion correction	-0.011944414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45710	-7.84312	0.61398
y	1.27633	-0.88148	0.39484
z	-3.97936	3.63496	-0.34440
μ [Debye]			2.05160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66088543	Eh
Final Single Point Energy	-882.67282985
Nuclear Repulsion	866.36935619	Eh
Dispersion correction	-0.011944414	Eh

Report data

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