vernolate_CONF27_gas

Title:	vernolate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365633
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_CONF27_gas
S	-1.482155	0.837967	0.123701
O	-0.393910	-1.289819	1.248769
N	1.041396	0.003227	0.071019
C	2.175338	-0.827475	0.440588
C	1.301477	1.145068	-0.782225
C	2.418060	-1.981027	-0.524360
C	1.671094	2.410370	-0.017015
C	-0.177383	-0.320323	0.559431
C	3.642528	-2.794143	-0.131195
C	1.971058	3.568677	-0.955831
C	-2.887857	0.019333	0.923256
C	-3.496061	-1.112825	0.110564
C	-4.086492	-0.663935	-1.216652
H	2.023244	-1.212897	1.448653
H	3.058390	-0.183256	0.482322
H	0.439531	1.331854	-1.427245
H	2.115072	0.870861	-1.460085
H	1.533040	-2.619773	-0.540217
H	2.542316	-1.591702	-1.539161
H	0.851131	2.673943	0.654379
H	2.539484	2.210919	0.617202
H	3.807893	-3.620396	-0.821707
H	4.546469	-2.182300	-0.129644
H	3.531408	-3.219301	0.867333
H	1.105648	3.811696	-1.574224
H	2.239499	4.467596	-0.402308
H	2.800056	3.336547	-1.626781
H	-3.615876	0.818801	1.078639
H	-2.563631	-0.326668	1.903471
H	-2.743333	-1.886166	-0.046965
H	-4.278554	-1.570822	0.723145
H	-4.529674	-1.502822	-1.752690
H	-4.868732	0.083658	-1.071853
H	-3.324753	-0.225256	-1.861307

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	1.812580
S1	C8	1.798312
O2	C8	1.209129
N3	C5	1.448954
N3	C8	1.352277
N3	C4	1.453434
C4	H15	1.093865
C4	H14	1.089898
C4	C6	1.523391
C5	H17	1.093901
C5	C7	1.524189
C5	H16	1.092653
C6	C9	1.521532
C6	H19	1.093999
C6	H18	1.091562
C7	H21	1.093670
C7	C10	1.520865
C7	H20	1.092053
C9	H24	1.090947
C9	H23	1.091542
C9	H22	1.089425
C10	H26	1.089267
C10	H27	1.091465
C10	H25	1.091056
C11	H28	1.092385
C11	H29	1.088880
C11	C12	1.520580
C12	H30	1.090629
C12	C13	1.520399
C12	H31	1.094218
C13	H34	1.090076
C13	H32	1.089715
C13	H33	1.091678

Total SCF energy

	Value	Units
Total Energy	-921.98032374	Eh
Nuclear Repulsion	968.32907178	Eh
Electronic Energy	-1890.30939551	Eh
One Electron Energy	-3182.31369951	Eh
Two Electron Energy	1292.00430400	Eh
Potential Energy	-1840.76626315	Eh
Kinetic Energy	918.78593942	Eh
Virial Ratio	2.00347674
Dispersion correction	-0.013054201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95666	-6.43985	0.51681
y	-0.45402	0.91953	0.46551
z	-5.99251	5.52449	-0.46802
μ [Debye]			2.13092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98032374	Eh
Final Single Point Energy	-921.99337794
Nuclear Repulsion	968.32907178	Eh
Dispersion correction	-0.013054201	Eh

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