vernolate_CONF5_gas

Title:	vernolate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365628
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_CONF5_gas
S	-1.019299	-1.192131	0.112025
O	-0.695476	1.096482	1.384236
N	1.122024	0.376841	0.230635
C	1.765994	-0.630123	-0.589130
C	1.937015	1.504163	0.655807
C	2.400732	-1.763459	0.209846
C	2.095672	2.576176	-0.418124
C	-0.155115	0.283243	0.671369
C	3.079626	-2.777804	-0.697638
C	0.778307	3.182164	-0.877064
C	-2.657385	-0.861667	0.813531
C	-3.506928	0.093042	-0.010899
C	-3.849496	-0.435493	-1.394526
H	2.532131	-0.127395	-1.185005
H	1.054165	-1.031566	-1.314577
H	2.920542	1.122724	0.945234
H	1.490565	1.936721	1.549356
H	3.127573	-1.348740	0.913840
H	1.632877	-2.255502	0.810332
H	2.742737	3.356674	-0.008543
H	2.634317	2.167283	-1.278512
H	3.868871	-2.317700	-1.294882
H	3.533641	-3.582366	-0.120297
H	2.366672	-3.231939	-1.387442
H	0.215615	3.593727	-0.039495
H	0.950072	3.984153	-1.595024
H	0.144907	2.439639	-1.362332
H	-2.522333	-0.494944	1.829746
H	-3.129828	-1.844588	0.876155
H	-4.428546	0.279048	0.548815
H	-2.997600	1.054835	-0.082421
H	-2.950522	-0.620658	-1.982968
H	-4.406352	-1.372565	-1.335770
H	-4.463304	0.277298	-1.944918

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	1.812358
S1	C8	1.799002
O2	C8	1.208936
N3	C5	1.454592
N3	C4	1.449375
N3	C8	1.354286
C4	H15	1.092763
C4	H14	1.093055
C4	C6	1.525026
C5	H16	1.093887
C5	H17	1.088510
C5	C7	1.525684
C6	H18	1.093571
C6	H19	1.091921
C6	C9	1.520960
C7	H21	1.094349
C7	H20	1.093447
C7	C10	1.520953
C9	H23	1.089391
C9	H22	1.091469
C9	H24	1.091042
C10	H25	1.089738
C10	H26	1.090026
C10	H27	1.089965
C11	H28	1.088769
C11	H29	1.092363
C11	C12	1.520815
C12	C13	1.520239
C12	H30	1.094193
C12	H31	1.090677
C13	H34	1.089845
C13	H33	1.091625
C13	H32	1.090277

Total SCF energy

	Value	Units
Total Energy	-921.97938557	Eh
Nuclear Repulsion	985.48957894	Eh
Electronic Energy	-1907.46896451	Eh
One Electron Energy	-3216.67474909	Eh
Two Electron Energy	1309.20578458	Eh
Potential Energy	-1840.76335687	Eh
Kinetic Energy	918.78397130	Eh
Virial Ratio	2.00347787
Dispersion correction	-0.013999154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17711	-3.52214	0.65497
y	1.85064	-2.11946	-0.26882
z	-7.15245	6.71689	-0.43556
μ [Debye]			2.11286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97938557	Eh
Final Single Point Energy	-921.99338472
Nuclear Repulsion	985.48957894	Eh
Dispersion correction	-0.013999154	Eh

Report data

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