vernolate_CONF232_octanol

Title:	vernolate_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365597
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_CONF232_octanol
S	-1.200764	-0.853176	0.394505
O	-0.787543	1.740971	0.552105
N	1.090256	0.473947	0.608180
C	1.725617	-0.826747	0.459924
C	1.932155	1.659596	0.721130
C	1.914549	-1.285342	-0.982263
C	2.278987	2.317005	-0.608951
C	-0.241244	0.651872	0.520680
C	2.479225	-2.695603	-1.041801
C	3.091945	3.585348	-0.401379
C	-2.883438	-0.166437	0.375643
C	-3.890122	-1.293863	0.191177
C	-3.803806	-1.994600	-1.155768
H	1.158298	-1.575571	1.020474
H	2.695993	-0.770072	0.955641
H	2.847213	1.357174	1.233501
H	1.438523	2.381705	1.373213
H	0.958627	-1.247380	-1.509519
H	2.585430	-0.596178	-1.500311
H	2.842807	1.617272	-1.230319
H	1.361332	2.551597	-1.153718
H	2.620332	-3.019707	-2.073257
H	3.447810	-2.761734	-0.542074
H	1.810740	-3.413031	-0.561380
H	4.016020	3.384032	0.144892
H	3.367828	4.037437	-1.354756
H	2.529963	4.330579	0.165186
H	-2.968793	0.555735	-0.436587
H	-3.063953	0.352874	1.316325
H	-3.793655	-2.019419	1.003212
H	-4.881744	-0.847753	0.303323
H	-2.859204	-2.524376	-1.287371
H	-4.603724	-2.728353	-1.261583
H	-3.898845	-1.282052	-1.977324

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	1.789349
S1	C11	1.817514
O2	C8	1.218838
N3	C8	1.346182
N3	C4	1.455152
N3	C5	1.458532
C4	H15	1.091136
C4	C6	1.525093
C4	H14	1.093986
C5	H17	1.091021
C5	H16	1.091473
C5	C7	1.523678
C6	H19	1.092429
C6	C9	1.520276
C6	H18	1.092349
C7	C10	1.520750
C7	H20	1.092528
C7	H21	1.092655
C9	H24	1.091961
C9	H22	1.090347
C9	H23	1.091905
C10	H27	1.091874
C10	H25	1.092179
C10	H26	1.090607
C11	H28	1.090200
C11	H29	1.089565
C11	C12	1.522672
C12	C13	1.520771
C12	H30	1.093224
C12	H31	1.093117
C13	H32	1.090988
C13	H34	1.091655
C13	H33	1.090623

Solvation input


CPCM Dielectric	-0.01660796Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.99274821	Eh
Nuclear Repulsion	966.24236780	Eh
Electronic Energy	-1888.23511601	Eh
One Electron Energy	-3178.40930394	Eh
Two Electron Energy	1290.17418793	Eh
Potential Energy	-1840.73973266	Eh
Kinetic Energy	918.74698445	Eh
Virial Ratio	2.00353282
Dispersion correction	-0.012992686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.86725	-5.95078	0.91646
y	-2.44535	1.51857	-0.92678
z	-6.86695	6.70929	-0.15766
μ [Debye]			3.33710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99274821	Eh
Final Single Point Energy	-922.0057409
CPCM Dielectric	-0.01660796	Eh
Nuclear Repulsion	966.2423678	Eh
Dispersion correction	-0.012992686	Eh

Report data

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