vernolate_CONF207_water

Title:	vernolate_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365546
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_CONF207_water
S	-1.078410	-0.763569	-0.292426
O	-0.680571	1.350706	1.222920
N	1.187557	0.496401	0.271413
C	1.842093	-0.533933	-0.520876
C	2.031489	1.496320	0.921041
C	2.249458	-1.755604	0.291892
C	2.020051	2.857940	0.237333
C	-0.132443	0.520838	0.511305
C	2.955250	-2.786792	-0.573637
C	2.550655	2.842339	-1.187969
C	-2.757324	-0.322839	0.239622
C	-3.739913	-1.301476	-0.387967
C	-5.166968	-0.983820	0.033239
H	2.725136	-0.084545	-0.976574
H	1.201988	-0.825571	-1.357003
H	3.046498	1.097410	0.929799
H	1.734367	1.601388	1.965063
H	2.907114	-1.440007	1.106210
H	1.364995	-2.198637	0.755631
H	1.009739	3.271053	0.255316
H	2.633221	3.526899	0.846113
H	3.857985	-2.373497	-1.026746
H	3.249923	-3.657163	0.012357
H	2.310372	-3.136567	-1.381571
H	2.539690	3.846336	-1.613657
H	3.579913	2.480921	-1.226162
H	1.950983	2.208846	-1.842892
H	-2.979209	0.696010	-0.077805
H	-2.815350	-0.367741	1.327026
H	-3.660056	-1.259115	-1.476617
H	-3.488764	-2.322603	-0.092165
H	-5.456050	0.022673	-0.272460
H	-5.870819	-1.682028	-0.419989
H	-5.285094	-1.050279	1.115615

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	1.815508
S1	C8	1.786208
O2	C8	1.222915
N3	C8	1.341844
N3	C4	1.455241
N3	C5	1.460848
C4	C6	1.522832
C4	H14	1.090585
C4	H15	1.092655
C5	H17	1.090552
C5	H16	1.090619
C5	C7	1.523679
C6	H18	1.093264
C6	C9	1.520076
C6	H19	1.092523
C7	C10	1.520944
C7	H21	1.092747
C7	H20	1.091657
C9	H22	1.091353
C9	H24	1.091315
C9	H23	1.089847
C10	H25	1.090569
C10	H26	1.091537
C10	H27	1.090800
C11	H28	1.089975
C11	H29	1.089876
C11	C12	1.522196
C12	H31	1.092371
C12	H30	1.092397
C12	C13	1.521449
C13	H34	1.090829
C13	H33	1.090099
C13	H32	1.090893

Solvation input


CPCM Dielectric	-0.02116819Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.98448519	Eh
Nuclear Repulsion	961.96419376	Eh
Electronic Energy	-1883.94867895	Eh
One Electron Energy	-3169.85110780	Eh
Two Electron Energy	1285.90242884	Eh
Potential Energy	-1840.74248105	Eh
Kinetic Energy	918.75799586	Eh
Virial Ratio	2.00351179
Dispersion correction	-0.013090715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49496	-3.45076	1.04420
y	-1.77270	1.01785	-0.75485
z	-3.72019	3.03240	-0.68779
μ [Debye]			3.71243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98448519	Eh
Final Single Point Energy	-921.99757591
CPCM Dielectric	-0.02116819	Eh
Nuclear Repulsion	961.96419376	Eh
Dispersion correction	-0.013090715	Eh

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