eptc_CONF44_gas

Title:	eptc_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368189
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF44_gas
S	-1.776323	-0.686088	0.264941
O	-0.652313	1.690188	0.270367
N	0.785394	-0.013312	0.644785
C	1.892618	0.923690	0.769558
C	1.069443	-1.424689	0.810196
C	2.435324	1.456289	-0.552131
C	1.807567	-2.058730	-0.364907
C	-0.440864	0.506470	0.396516
C	3.569069	2.445013	-0.319832
C	1.051854	-1.982458	-1.682036
C	-3.153584	0.449068	-0.061238
C	-4.425566	-0.367139	-0.218593
H	2.689728	0.407834	1.310957
H	1.581015	1.762390	1.395543
H	0.140652	-1.965513	0.995303
H	1.664043	-1.544574	1.720669
H	2.786683	0.627348	-1.171724
H	1.628635	1.942193	-1.101971
H	2.792919	-1.596212	-0.472158
H	1.998103	-3.103527	-0.105127
H	4.402576	1.983987	0.213217
H	3.956720	2.830616	-1.262118
H	3.232989	3.299200	0.269616
H	0.082232	-2.475825	-1.615858
H	0.871175	-0.950541	-1.982903
H	1.617181	-2.462436	-2.480682
H	-3.238258	1.153540	0.764058
H	-2.937602	1.016705	-0.964485
H	-4.660400	-0.926952	0.686272
H	-5.264552	0.297496	-0.424976
H	-4.351935	-1.074629	-1.044216

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	1.814337
S1	C8	1.795260
O2	C8	1.209054
N3	C5	1.449148
N3	C8	1.354813
N3	C4	1.455845
C4	H14	1.091958
C4	C6	1.524813
C4	H13	1.092980
C5	C7	1.525681
C5	H16	1.094021
C5	H15	1.090600
C6	C9	1.522142
C6	H18	1.090492
C6	H17	1.092928
C7	H20	1.093339
C7	H19	1.093775
C7	C10	1.520443
C9	H23	1.090887
C9	H21	1.091522
C9	H22	1.089434
C10	H25	1.089963
C10	H24	1.089935
C10	H26	1.089866
C11	C12	1.519504
C11	H28	1.088446
C11	H27	1.088377
C12	H30	1.090060
C12	H31	1.089778
C12	H29	1.089641

Total SCF energy

	Value	Units
Total Energy	-882.66014036	Eh
Nuclear Repulsion	872.24053447	Eh
Electronic Energy	-1754.90067483	Eh
One Electron Energy	-2938.27072541	Eh
Two Electron Energy	1183.37005058	Eh
Potential Energy	-1762.33246101	Eh
Kinetic Energy	879.67232066	Eh
Virial Ratio	2.00339651
Dispersion correction	-0.012569765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63344	-8.19365	0.43979
y	-1.01002	0.33236	-0.67766
z	-5.11946	5.13754	0.01808
μ [Debye]			2.05392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66014036	Eh
Final Single Point Energy	-882.67271012
Nuclear Repulsion	872.24053447	Eh
Dispersion correction	-0.012569765	Eh

Report data

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