vernolate_CONF101_gas

Title:	vernolate_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365661
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_CONF101_gas
S	-1.448948	0.729889	1.003019
O	-0.331268	-1.634136	0.664870
N	1.128452	0.088066	0.692284
C	2.240705	-0.831734	0.498847
C	1.431501	1.501188	0.807432
C	2.414442	-1.328125	-0.932536
C	1.838987	2.163811	-0.504885
C	-0.112838	-0.447937	0.755795
C	3.586602	-2.291900	-1.044577
C	0.772202	2.096694	-1.586439
C	-2.864292	-0.399549	0.909971
C	-3.277358	-0.765305	-0.507400
C	-3.722702	0.423910	-1.343789
H	2.116669	-1.687130	1.166011
H	3.146848	-0.312047	0.820826
H	2.236713	1.615103	1.539215
H	0.575592	2.027009	1.231181
H	1.497905	-1.823741	-1.254487
H	2.566614	-0.478856	-1.603119
H	2.077376	3.207501	-0.282827
H	2.769632	1.718937	-0.868778
H	3.711862	-2.643773	-2.068030
H	4.524742	-1.822234	-0.742772
H	3.438671	-3.169122	-0.413056
H	-0.152701	2.575232	-1.263995
H	1.109034	2.596176	-2.494706
H	0.529746	1.066724	-1.849095
H	-3.668709	0.133100	1.422247
H	-2.631513	-1.287102	1.496100
H	-2.455770	-1.290913	-0.995846
H	-4.096197	-1.487216	-0.431838
H	-2.916744	1.148128	-1.465368
H	-4.034601	0.107062	-2.338880
H	-4.567108	0.940922	-0.883884

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	1.798217
S1	C11	1.813143
O2	C8	1.209565
N3	C5	1.449832
N3	C4	1.456213
N3	C8	1.353563
C4	H14	1.091877
C4	C6	1.524941
C4	H15	1.093087
C5	H16	1.094006
C5	C7	1.525546
C5	H17	1.090244
C6	H19	1.092747
C6	C9	1.521635
C6	H18	1.090563
C7	H20	1.093356
C7	H21	1.093815
C7	C10	1.520623
C9	H23	1.091686
C9	H22	1.089477
C9	H24	1.090972
C10	H26	1.089902
C10	H25	1.090144
C10	H27	1.090235
C11	H28	1.092350
C11	H29	1.088799
C11	C12	1.520967
C12	H30	1.090803
C12	H31	1.094241
C12	C13	1.520562
C13	H32	1.090340
C13	H34	1.091712
C13	H33	1.089899

Total SCF energy

	Value	Units
Total Energy	-921.97840030	Eh
Nuclear Repulsion	993.69554671	Eh
Electronic Energy	-1915.67394701	Eh
One Electron Energy	-3233.08078366	Eh
Two Electron Energy	1317.40683665	Eh
Potential Energy	-1840.76053278	Eh
Kinetic Energy	918.78213248	Eh
Virial Ratio	2.00347881
Dispersion correction	-0.014915628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69754	-5.19261	0.50492
y	0.91368	-0.27246	0.64122
z	-11.15263	10.97878	-0.17386
μ [Debye]			2.12104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9784003	Eh
Final Single Point Energy	-921.99331593
Nuclear Repulsion	993.69554671	Eh
Dispersion correction	-0.014915628	Eh

Report data

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