vernolate_CONF179_gas

Title:	vernolate_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365647
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_CONF179_gas
S	-1.188694	-0.528002	-0.425832
O	-0.634230	1.577454	1.052114
N	1.177976	0.502812	0.203959
C	1.734883	-0.610826	-0.537867
C	2.120973	1.390622	0.866006
C	1.936587	-1.869240	0.299043
C	2.727937	2.436639	-0.063508
C	-0.150973	0.686625	0.394300
C	2.545990	-2.997448	-0.519477
C	1.705661	3.388544	-0.665639
C	-2.819350	0.072360	0.099480
C	-3.903859	-0.822350	-0.484970
C	-3.880719	-2.253365	0.033575
H	2.693702	-0.284936	-0.949714
H	1.111471	-0.830580	-1.408334
H	2.916226	0.777114	1.300000
H	1.613790	1.880627	1.695801
H	2.580812	-1.638601	1.152218
H	0.975815	-2.183599	0.711750
H	3.465153	3.000441	0.515058
H	3.293020	1.944888	-0.861524
H	3.516879	-2.716339	-0.931589
H	2.695204	-3.889992	0.087140
H	1.901785	-3.274750	-1.355328
H	1.000181	2.863786	-1.309467
H	1.127581	3.893218	0.108232
H	2.195419	4.150843	-1.271752
H	-2.939460	1.099662	-0.240110
H	-2.862892	0.074216	1.188399
H	-4.865023	-0.364335	-0.237869
H	-3.840192	-0.815724	-1.576022
H	-2.967382	-2.776120	-0.250607
H	-3.946290	-2.278153	1.122452
H	-4.721665	-2.823731	-0.360934

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	1.815331
S1	C8	1.795773
O2	C8	1.208235
N3	C4	1.449359
N3	C5	1.454564
N3	C8	1.355036
C4	H14	1.093232
C4	C6	1.524700
C4	H15	1.092999
C5	H16	1.094153
C5	C7	1.525304
C5	H17	1.088990
C6	C9	1.521250
C6	H18	1.093676
C6	H19	1.091894
C7	H20	1.093663
C7	H21	1.094517
C7	C10	1.521096
C9	H23	1.089442
C9	H24	1.091120
C9	H22	1.091551
C10	H27	1.090108
C10	H26	1.089839
C10	H25	1.089765
C11	H28	1.088622
C11	H29	1.089791
C11	C12	1.522579
C12	H31	1.092928
C12	C13	1.522244
C12	H30	1.093011
C13	H32	1.090054
C13	H33	1.091131
C13	H34	1.090021

Total SCF energy

	Value	Units
Total Energy	-921.97765441	Eh
Nuclear Repulsion	974.07706213	Eh
Electronic Energy	-1896.05471654	Eh
One Electron Energy	-3193.82186489	Eh
Two Electron Energy	1297.76714834	Eh
Potential Energy	-1840.75529733	Eh
Kinetic Energy	918.77764292	Eh
Virial Ratio	2.00348290
Dispersion correction	-0.013378431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91648	-4.36190	0.55458
y	-4.29629	3.75525	-0.54104
z	-2.29637	1.99988	-0.29648
μ [Debye]			2.10861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97765441	Eh
Final Single Point Energy	-921.99103284
Nuclear Repulsion	974.07706213	Eh
Dispersion correction	-0.013378431	Eh

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