vernolate_CONF22_gas

Title:	vernolate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365636
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF22_gas
S	-1.159592	-0.793489	-1.050900
O	-0.889703	1.386007	0.410280
N	1.057189	0.370383	-0.120651
C	1.815012	-0.667918	-0.791094
C	1.816230	1.415331	0.548043
C	2.380588	-1.723533	0.155441
C	2.068715	2.633148	-0.332096
C	-0.290919	0.489009	-0.137168
C	1.324918	-2.476442	0.949400
C	2.905544	3.680765	0.386912
C	-2.869143	-0.312179	-0.688130
C	-3.365976	-0.766636	0.675841
C	-3.379071	-2.276472	0.853828
H	2.634011	-0.190047	-1.337126
H	1.197901	-1.145110	-1.553003
H	2.768526	0.982395	0.864320
H	1.294205	1.714808	1.457086
H	2.964818	-2.424142	-0.447030
H	3.093463	-1.256840	0.841332
H	2.572055	2.323016	-1.252492
H	1.109928	3.061898	-0.628055
H	1.787032	-3.228824	1.588452
H	0.754379	-1.806410	1.592372
H	0.615697	-2.982351	0.294526
H	2.413689	4.020089	1.299640
H	3.885527	3.289854	0.666316
H	3.069066	4.556007	-0.240839
H	-3.454577	-0.774319	-1.486284
H	-2.952008	0.767513	-0.800678
H	-2.763029	-0.295024	1.452649
H	-4.380198	-0.375244	0.800365
H	-3.771574	-2.550594	1.832904
H	-4.004467	-2.761018	0.101663
H	-2.376159	-2.695923	0.771239

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	1.798416
S1	C11	1.812685
O2	C8	1.209482
N3	C8	1.353418
N3	C5	1.454377
N3	C4	1.449779
C4	H15	1.090433
C4	H14	1.094199
C4	C6	1.526476
C5	H17	1.090209
C5	C7	1.523638
C5	H16	1.092855
C6	H19	1.093819
C6	H18	1.093229
C6	C9	1.520422
C7	C10	1.521432
C7	H20	1.093920
C7	H21	1.091188
C9	H22	1.089961
C9	H23	1.089895
C9	H24	1.089862
C10	H25	1.090933
C10	H26	1.091442
C10	H27	1.089431
C11	C12	1.521115
C11	H29	1.088700
C11	H28	1.092408
C12	H30	1.090593
C12	H31	1.094230
C12	C13	1.520347
C13	H34	1.090226
C13	H32	1.089858
C13	H33	1.091631

Total SCF energy

	Value	Units
Total Energy	-921.97872812	Eh
Nuclear Repulsion	985.76934977	Eh
Electronic Energy	-1907.74807789	Eh
One Electron Energy	-3217.24649399	Eh
Two Electron Energy	1309.49841610	Eh
Potential Energy	-1840.76530992	Eh
Kinetic Energy	918.78658180	Eh
Virial Ratio	2.00347431
Dispersion correction	-0.014314977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.20104	-5.48962	0.71141
y	-1.62304	1.22303	-0.40001
z	5.83097	-5.97790	-0.14693
μ [Debye]			2.10786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97872812	Eh
Final Single Point Energy	-921.99304309
Nuclear Repulsion	985.76934977	Eh
Dispersion correction	-0.014314977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License