vernolate_CONF20_gas

Title:	vernolate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365642
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_CONF20_gas
S	-1.028093	-0.751833	-1.036216
O	-1.022631	1.416518	0.480499
N	1.004723	0.446935	0.179701
C	1.810206	-0.642098	-0.337451
C	1.682737	1.424977	1.016521
C	1.860006	-1.858397	0.580775
C	2.452621	2.473672	0.220783
C	-0.334329	0.544311	0.005252
C	2.735947	-2.961178	0.006138
C	1.576156	3.308491	-0.699626
C	-2.794143	-0.355457	-0.938655
C	-3.557126	-1.226919	0.049422
C	-3.124168	-1.057421	1.496710
H	2.821137	-0.256596	-0.492742
H	1.460160	-0.932033	-1.331069
H	2.367878	0.887268	1.678519
H	0.944425	1.909217	1.652973
H	2.236462	-1.557149	1.562375
H	0.845281	-2.230672	0.736536
H	2.962256	3.121552	0.939328
H	3.246602	1.993881	-0.360033
H	2.772243	-3.823464	0.670907
H	2.357221	-3.307095	-0.956882
H	3.762011	-2.621586	-0.146112
H	2.163139	4.078856	-1.199799
H	1.112768	2.697205	-1.473967
H	0.774565	3.800506	-0.149138
H	-3.180604	-0.493693	-1.949092
H	-2.883405	0.702181	-0.691002
H	-4.617748	-0.975731	-0.048241
H	-3.466162	-2.275573	-0.244895
H	-3.195800	-0.017924	1.815184
H	-3.747856	-1.658348	2.158583
H	-2.091507	-1.376476	1.640891

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	1.801653
S1	C11	1.812613
O2	C8	1.208455
N3	C8	1.353874
N3	C5	1.454832
N3	C4	1.449911
C4	H14	1.093027
C4	H15	1.092644
C4	C6	1.524796
C5	C7	1.525019
C5	H16	1.093979
C5	H17	1.088423
C6	C9	1.521054
C6	H18	1.093622
C6	H19	1.092024
C7	H20	1.093519
C7	H21	1.094510
C7	C10	1.520614
C9	H22	1.089391
C9	H23	1.091100
C9	H24	1.091472
C10	H26	1.089956
C10	H25	1.090039
C10	H27	1.089800
C11	H28	1.090616
C11	H29	1.089907
C11	C12	1.522460
C12	H31	1.092965
C12	H30	1.094327
C12	C13	1.520140
C13	H34	1.090400
C13	H33	1.090035
C13	H32	1.089546

Total SCF energy

	Value	Units
Total Energy	-921.97865426	Eh
Nuclear Repulsion	989.50893413	Eh
Electronic Energy	-1911.48758839	Eh
One Electron Energy	-3224.73494500	Eh
Two Electron Energy	1313.24735661	Eh
Potential Energy	-1840.75918752	Eh
Kinetic Energy	918.78053326	Eh
Virial Ratio	2.00348083
Dispersion correction	-0.014373383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33312	-5.62715	0.70597
y	-1.97767	1.51753	-0.46014
z	3.84327	-3.86401	-0.02074
μ [Debye]			2.14260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97865426	Eh
Final Single Point Energy	-921.99302764
Nuclear Repulsion	989.50893413	Eh
Dispersion correction	-0.014373383	Eh

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