eptc_CONF30_gas

Title:	eptc_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368197
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_CONF30_gas
S	-1.384070	0.895664	0.304522
O	-1.068894	-1.374956	-0.985482
N	0.855270	-0.431945	-0.232038
C	1.533116	0.671447	0.417617
C	1.687577	-1.484708	-0.792116
C	1.880708	1.818977	-0.524295
C	2.180338	-2.484482	0.249764
C	-0.486938	-0.487625	-0.407415
C	2.601790	2.943935	0.202832
C	1.058386	-3.201720	0.983942
C	-3.075785	0.411090	-0.134322
C	-4.033796	1.464607	0.394937
H	2.446450	0.277543	0.871222
H	0.934421	1.037891	1.255437
H	2.541958	-1.016735	-1.290343
H	1.118830	-2.002366	-1.562708
H	2.502749	1.442481	-1.341106
H	0.964071	2.197427	-0.981860
H	2.814614	-3.210750	-0.265971
H	2.832852	-1.982463	0.970968
H	2.848786	3.759378	-0.476095
H	1.983988	3.358756	1.001007
H	3.534259	2.599095	0.653516
H	0.387869	-3.708430	0.290091
H	1.457527	-3.946906	1.672269
H	0.457224	-2.506136	1.569438
H	-3.150369	0.320385	-1.216597
H	-3.288318	-0.565420	0.297051
H	-3.834893	2.445490	-0.036483
H	-5.057848	1.192578	0.139357
H	-3.975815	1.554793	1.479376

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	1.813642
S1	C8	1.795881
O2	C8	1.208383
N3	C8	1.354762
N3	C5	1.454212
N3	C4	1.448793
C4	H13	1.093205
C4	C6	1.524744
C4	H14	1.093005
C5	H15	1.094164
C5	H16	1.088694
C5	C7	1.525738
C6	C9	1.521251
C6	H17	1.093556
C6	H18	1.092160
C7	C10	1.520600
C7	H19	1.093505
C7	H20	1.094501
C9	H22	1.091256
C9	H23	1.091572
C9	H21	1.089448
C10	H25	1.090142
C10	H24	1.089852
C10	H26	1.089972
C11	C12	1.519144
C11	H28	1.088497
C11	H27	1.088627
C12	H31	1.089726
C12	H29	1.089870
C12	H30	1.089956

Total SCF energy

	Value	Units
Total Energy	-882.66107678	Eh
Nuclear Repulsion	868.50115425	Eh
Electronic Energy	-1751.16223103	Eh
One Electron Energy	-2930.78453399	Eh
Two Electron Energy	1179.62230297	Eh
Potential Energy	-1762.33392861	Eh
Kinetic Energy	879.67285183	Eh
Virial Ratio	2.00339697
Dispersion correction	-0.011994920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24576	-6.61155	0.63421
y	1.33380	-0.87384	0.45996
z	2.95834	-2.69133	0.26701
μ [Debye]			2.10384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66107678	Eh
Final Single Point Energy	-882.6730717
Nuclear Repulsion	868.50115425	Eh
Dispersion correction	-0.011994920	Eh

Report data

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