vernolate_CONF138_gas

Title:	vernolate_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365654
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_CONF138_gas
S	-0.941244	-1.373501	0.646611
O	-0.966144	1.265588	0.719052
N	1.097486	0.340794	0.626754
C	1.935190	-0.835941	0.498834
C	1.715579	1.658197	0.596386
C	2.175735	-1.296513	-0.935409
C	1.717825	2.328255	-0.773615
C	-0.254968	0.289018	0.666363
C	2.989087	-2.580886	-0.980437
C	2.367746	3.703006	-0.718625
C	-2.706047	-0.971345	0.625657
C	-3.230490	-0.600063	-0.751712
C	-4.725028	-0.309756	-0.719289
H	1.506991	-1.654575	1.083404
H	2.890977	-0.611180	0.978527
H	2.741977	1.543020	0.952800
H	1.205324	2.302990	1.313805
H	1.213311	-1.448387	-1.428371
H	2.691816	-0.510098	-1.491138
H	2.245347	1.698951	-1.494417
H	0.690014	2.419093	-1.128053
H	2.466165	-3.397177	-0.479896
H	3.177275	-2.893152	-2.007006
H	3.958031	-2.461186	-0.492440
H	1.842081	4.361745	-0.025790
H	3.407571	3.643662	-0.391966
H	2.359156	4.183528	-1.696381
H	-2.890162	-0.177076	1.348769
H	-3.198141	-1.873202	0.996813
H	-2.692645	0.275457	-1.116367
H	-3.021056	-1.413827	-1.449578
H	-4.950235	0.528987	-0.059444
H	-5.097491	-0.056283	-1.711631
H	-5.293683	-1.171415	-0.365160

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	1.810165
S1	C8	1.798704
O2	C8	1.209230
N3	C8	1.354024
N3	C4	1.450109
N3	C5	1.455511
C4	H14	1.093269
C4	H15	1.092772
C4	C6	1.525464
C5	H16	1.092607
C5	C7	1.525085
C5	H17	1.091242
C6	C9	1.520915
C6	H19	1.092530
C6	H18	1.091942
C7	C10	1.521631
C7	H20	1.092638
C7	H21	1.090996
C9	H24	1.091477
C9	H23	1.089389
C9	H22	1.091018
C10	H25	1.091000
C10	H26	1.091542
C10	H27	1.089487
C11	H28	1.089795
C11	H29	1.092364
C11	C12	1.519880
C12	H31	1.092287
C12	C13	1.522818
C12	H30	1.090315
C13	H34	1.091436
C13	H32	1.090689
C13	H33	1.089826

Total SCF energy

	Value	Units
Total Energy	-921.97944446	Eh
Nuclear Repulsion	968.58952512	Eh
Electronic Energy	-1890.56896958	Eh
One Electron Energy	-3182.82680628	Eh
Two Electron Energy	1292.25783670	Eh
Potential Energy	-1840.75942038	Eh
Kinetic Energy	918.77997592	Eh
Virial Ratio	2.00348230
Dispersion correction	-0.013310330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05624	-4.33959	0.71665
y	3.05713	-3.41079	-0.35366
z	-8.36023	8.08158	-0.27865
μ [Debye]			2.15125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97944446	Eh
Final Single Point Energy	-921.99275479
Nuclear Repulsion	968.58952512	Eh
Dispersion correction	-0.013310330	Eh

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