vernolate_CONF2_water

Title:	vernolate_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365551
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_CONF2_water
S	-0.882092	-0.937841	0.865330
O	-0.935143	1.352362	-0.439963
N	1.119458	0.416159	-0.222479
C	1.968648	-0.674893	0.232970
C	1.790683	1.506285	-0.923934
C	2.109336	-1.802058	-0.779806
C	2.448340	2.514779	0.008537
C	-0.209184	0.452998	-0.042374
C	3.028262	-2.894941	-0.259536
C	1.479571	3.271633	0.902100
C	-2.653676	-0.572051	0.774443
C	-3.291623	-0.949971	-0.551442
C	-4.781860	-0.643677	-0.555107
H	1.608199	-1.061854	1.188701
H	2.951229	-0.251552	0.449547
H	1.078558	2.003781	-1.579941
H	2.547580	1.058962	-1.571428
H	1.123929	-2.217168	-1.003898
H	2.502229	-1.398027	-1.716540
H	3.200150	2.010450	0.621431
H	2.996716	3.221627	-0.618818
H	3.135341	-3.699713	-0.986557
H	4.025991	-2.507446	-0.046467
H	2.640662	-3.333294	0.661656
H	0.739096	3.818935	0.317677
H	0.945362	2.607448	1.582091
H	2.012903	3.996942	1.517416
H	-2.815640	0.476975	1.020274
H	-3.089658	-1.157718	1.586176
H	-2.803142	-0.412168	-1.365015
H	-3.129760	-2.013348	-0.737194
H	-5.240193	-0.943186	-1.497635
H	-5.299456	-1.173439	0.246082
H	-4.968621	0.422728	-0.421948

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	1.811235
S1	C8	1.791972
O2	C8	1.222272
N3	C8	1.341300
N3	C5	1.459780
N3	C4	1.455662
C4	H15	1.091599
C4	H14	1.092284
C4	C6	1.521844
C5	C7	1.522851
C5	H17	1.091897
C5	H16	1.088563
C6	H18	1.092502
C6	C9	1.519704
C6	H19	1.093196
C7	H20	1.093254
C7	C10	1.519801
C7	H21	1.092669
C9	H23	1.091336
C9	H22	1.089809
C9	H24	1.091321
C10	H27	1.090472
C10	H25	1.090593
C10	H26	1.090371
C11	H29	1.091786
C11	C12	1.519135
C11	H28	1.089551
C12	H30	1.090755
C12	H31	1.091547
C12	C13	1.521393
C13	H33	1.091081
C13	H32	1.090016
C13	H34	1.090794

Solvation input


CPCM Dielectric	-0.02074410Eh
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	-921.98578282	Eh
Nuclear Repulsion	974.43774855	Eh
Electronic Energy	-1896.42353138	Eh
One Electron Energy	-3194.98194590	Eh
Two Electron Energy	1298.55841452	Eh
Potential Energy	-1840.75241137	Eh
Kinetic Energy	918.76662854	Eh
Virial Ratio	2.00350378
Dispersion correction	-0.013674324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.98826	-2.70098	1.28728
y	-0.40388	-0.40189	-0.80576
z	-2.32598	2.41853	0.09256
μ [Debye]			3.86729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98578282	Eh
Final Single Point Energy	-921.99945715
CPCM Dielectric	-0.0207441	Eh
Nuclear Repulsion	974.43774855	Eh
Dispersion correction	-0.013674324	Eh

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