vernolate_CONF88_gas

Title:	vernolate_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365621
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_CONF88_gas
S	-1.094305	-0.576448	-1.188291
O	-0.939547	1.198590	0.764689
N	1.054323	0.416884	0.052878
C	1.855673	-0.493346	-0.743521
C	1.752831	1.293505	0.985881
C	2.395489	-1.686946	0.040160
C	1.822238	2.748895	0.536978
C	-0.297519	0.477480	0.036817
C	1.321630	-2.553350	0.679927
C	2.515669	2.948251	-0.802238
C	-2.840402	-0.262001	-0.815100
C	-3.480909	-1.345185	0.042177
C	-2.887514	-1.473825	1.435722
H	2.689212	0.070692	-1.169290
H	1.275678	-0.844670	-1.597091
H	2.764809	0.898586	1.099349
H	1.281234	1.232306	1.967623
H	2.995117	-2.285739	-0.650652
H	3.091275	-1.338355	0.809090
H	0.814476	3.164235	0.503750
H	2.355612	3.304458	1.313385
H	0.627000	-2.946737	-0.061932
H	1.769284	-3.398813	1.202168
H	0.736580	-1.993569	1.410251
H	2.570761	4.006209	-1.058520
H	3.537522	2.562928	-0.789547
H	1.979672	2.449709	-1.610747
H	-3.336781	-0.196661	-1.783973
H	-2.908316	0.716537	-0.340377
H	-4.547177	-1.110671	0.117799
H	-3.417882	-2.304534	-0.477642
H	-3.423096	-2.226685	2.014267
H	-1.841145	-1.777765	1.393087
H	-2.935511	-0.530702	1.978980

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	1.813009
S1	C8	1.801811
O2	C8	1.209131
N3	C8	1.353295
N3	C4	1.450838
N3	C5	1.458380
C4	H15	1.090140
C4	H14	1.092797
C4	C6	1.526512
C5	H17	1.090856
C5	C7	1.524628
C5	H16	1.092216
C6	C9	1.520898
C6	H18	1.093311
C6	H19	1.094023
C7	H21	1.093593
C7	C10	1.521213
C7	H20	1.090502
C9	H23	1.089925
C9	H22	1.089779
C9	H24	1.090418
C10	H26	1.092162
C10	H25	1.089950
C10	H27	1.090653
C11	H29	1.089730
C11	H28	1.090585
C11	C12	1.522649
C12	H31	1.092948
C12	H30	1.094369
C12	C13	1.520077
C13	H33	1.090452
C13	H32	1.090120
C13	H34	1.089456

Total SCF energy

	Value	Units
Total Energy	-921.97705494	Eh
Nuclear Repulsion	1002.96441304	Eh
Electronic Energy	-1924.94146798	Eh
One Electron Energy	-3251.67308089	Eh
Two Electron Energy	1326.73161291	Eh
Potential Energy	-1840.75823816	Eh
Kinetic Energy	918.78118322	Eh
Virial Ratio	2.00347838
Dispersion correction	-0.015537048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04673	-5.33987	0.70686
y	-2.33584	1.98122	-0.35462
z	4.44330	-4.64137	-0.19807
μ [Debye]			2.07222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97705494	Eh
Final Single Point Energy	-921.99259199
Nuclear Repulsion	1002.96441304	Eh
Dispersion correction	-0.015537048	Eh

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