eptc_CONF27_gas

Title:	eptc_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368200
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_CONF27_gas
S	-1.406293	1.351739	-0.443416
O	-1.389087	-1.286551	-0.368307
N	0.640408	-0.336165	-0.680443
C	1.465897	0.854652	-0.739534
C	1.276039	-1.645465	-0.705305
C	1.916829	1.386557	0.617188
C	1.514800	-2.264344	0.667808
C	-0.699182	-0.300471	-0.488847
C	2.700615	2.682615	0.476061
C	2.163724	-3.636075	0.552880
C	-3.131027	0.933269	-0.077882
C	-3.380033	0.625336	1.385959
H	0.936933	1.639549	-1.287031
H	2.339632	0.618518	-1.351596
H	2.227137	-1.533519	-1.231269
H	0.664569	-2.321673	-1.305144
H	1.039961	1.548221	1.247352
H	2.529779	0.634981	1.120536
H	2.146630	-1.604855	1.267701
H	0.561736	-2.349868	1.191563
H	3.587700	2.550613	-0.146020
H	2.091911	3.464943	0.019998
H	3.034114	3.050454	1.445657
H	2.327279	-4.078820	1.534794
H	1.536148	-4.324126	-0.015451
H	3.132301	-3.583517	0.052175
H	-3.694321	1.812391	-0.394339
H	-3.429158	0.104677	-0.717874
H	-2.829013	-0.259302	1.697548
H	-3.084261	1.458632	2.022241
H	-4.441170	0.433334	1.553877

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	1.812026
S1	C8	1.797740
O2	C8	1.209484
N3	C5	1.455648
N3	C8	1.353693
N3	C4	1.450162
C4	H14	1.092608
C4	C6	1.525437
C4	H13	1.093444
C5	H15	1.092592
C5	C7	1.524945
C5	H16	1.091311
C6	C9	1.521185
C6	H18	1.092673
C6	H17	1.091851
C7	C10	1.521827
C7	H19	1.092706
C7	H20	1.090855
C9	H23	1.089332
C9	H22	1.091124
C9	H21	1.091480
C10	H24	1.089462
C10	H25	1.090993
C10	H26	1.091609
C11	C12	1.516462
C11	H27	1.091009
C11	H28	1.088594
C12	H31	1.091363
C12	H30	1.089366
C12	H29	1.087794

Total SCF energy

	Value	Units
Total Energy	-882.66178298	Eh
Nuclear Repulsion	868.47002573	Eh
Electronic Energy	-1751.13180871	Eh
One Electron Energy	-2930.71211402	Eh
Two Electron Energy	1179.58030531	Eh
Potential Energy	-1762.33514697	Eh
Kinetic Energy	879.67336400	Eh
Virial Ratio	2.00339719
Dispersion correction	-0.012047153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19223	-9.45479	0.73745
y	-2.52661	2.92148	0.39488
z	6.53878	-6.42958	0.10920
μ [Debye]			2.14429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66178298	Eh
Final Single Point Energy	-882.67383013
Nuclear Repulsion	868.47002573	Eh
Dispersion correction	-0.012047153	Eh

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