eptc_CONF32_gas

Title:	eptc_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368195
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_CONF32_gas
S	-1.381317	0.893506	0.421084
O	-0.859578	-1.064306	-1.249143
N	0.941390	-0.328507	-0.080839
C	1.539957	0.557135	0.898635
C	1.823778	-1.306644	-0.699589
C	2.385661	1.675374	0.294713
C	2.134839	-2.503538	0.195179
C	-0.369191	-0.321583	-0.431564
C	1.618189	2.614232	-0.621328
C	0.906040	-3.296461	0.612793
C	-2.998254	0.496036	-0.299698
C	-4.030895	1.443306	0.287067
H	2.162056	-0.044548	1.567339
H	0.763455	0.982892	1.535431
H	2.754659	-0.804619	-0.976318
H	1.364378	-1.646044	-1.625992
H	2.820767	2.238040	1.125066
H	3.234474	1.246466	-0.245340
H	2.824809	-3.149063	-0.355212
H	2.684046	-2.177401	1.083524
H	0.794519	3.100763	-0.099032
H	2.273448	3.393201	-1.011245
H	1.195092	2.085151	-1.475331
H	1.189671	-4.170149	1.199897
H	0.231766	-2.697779	1.225334
H	0.340742	-3.641092	-0.252840
H	-2.940010	0.599692	-1.381550
H	-3.243969	-0.540702	-0.076399
H	-3.798902	2.483662	0.060653
H	-5.012339	1.223735	-0.133143
H	-4.104105	1.341740	1.369578

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	1.814385
S1	C8	1.796622
O2	C8	1.208533
N3	C5	1.455408
N3	C4	1.449832
N3	C8	1.356716
C4	H13	1.093707
C4	C6	1.526563
C4	H14	1.090749
C5	H15	1.093228
C5	H16	1.088330
C5	C7	1.526409
C6	H18	1.093665
C6	H17	1.093342
C6	C9	1.519736
C7	H19	1.093477
C7	H20	1.094144
C7	C10	1.520880
C9	H22	1.090042
C9	H23	1.090073
C9	H21	1.089926
C10	H26	1.089795
C10	H25	1.090079
C10	H24	1.090169
C11	H27	1.088366
C11	H28	1.088606
C11	C12	1.519198
C12	H31	1.089727
C12	H29	1.089690
C12	H30	1.089963

Total SCF energy

	Value	Units
Total Energy	-882.65949051	Eh
Nuclear Repulsion	879.47247162	Eh
Electronic Energy	-1762.13196212	Eh
One Electron Energy	-2952.77679625	Eh
Two Electron Energy	1190.64483412	Eh
Potential Energy	-1762.32923639	Eh
Kinetic Energy	879.66974589	Eh
Virial Ratio	2.00339871
Dispersion correction	-0.012802281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51828	-4.93360	0.58468
y	-0.12637	0.45286	0.32650
z	1.71276	-1.24644	0.46632
μ [Debye]			2.07419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.65949051	Eh
Final Single Point Energy	-882.67229279
Nuclear Repulsion	879.47247162	Eh
Dispersion correction	-0.012802281	Eh

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