carboxin_CONF3_gas

Title:	carboxin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423255
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
carboxin_CONF3_gas
S	1.624389	-1.466996	0.732320
O	3.752174	0.570390	-0.307691
O	-0.235989	1.831012	0.728746
N	-0.866135	-0.186047	-0.111759
C	3.422032	-1.572374	0.777883
C	4.013654	-0.810480	-0.387729
C	1.455404	0.224432	0.214614
C	2.480395	1.004664	-0.173498
C	0.053654	0.730680	0.314243
C	2.406131	2.453441	-0.527655
C	-2.262577	-0.118761	-0.081652
C	-2.989481	0.993382	0.342789
C	-2.951889	-1.253196	-0.515788
C	-4.375860	0.947449	0.325908
C	-4.333885	-1.281276	-0.529440
C	-5.059266	-0.177279	-0.106906
H	3.683032	-2.629061	0.714554
H	3.797831	-1.184217	1.725258
H	5.100200	-0.902538	-0.389792
H	3.635292	-1.217074	-1.330984
H	2.992925	3.037251	0.184184
H	1.396245	2.842863	-0.517542
H	2.844599	2.611347	-1.514092
H	-0.498740	-1.029803	-0.524620
H	-2.485688	1.883706	0.679291
H	-2.398894	-2.127321	-0.841770
H	-4.927085	1.817745	0.657547
H	-4.843162	-2.173196	-0.869990
H	-6.140543	-0.194532	-0.115589

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	C7	1.776937
S1	C5	1.801305
O2	C8	1.350564
O2	C6	1.407686
O3	C9	1.210965
N4	C9	1.366703
N4	H24	1.008641
N4	C11	1.398386
C5	H17	1.090284
C5	H18	1.090601
C5	C6	1.512994
C6	H19	1.090441
C6	H20	1.094626
C7	C9	1.493692
C7	C8	1.345362
C8	C10	1.493284
C10	H23	1.090984
C10	H22	1.082415
C10	H21	1.091731
C11	C12	1.394777
C11	C13	1.396627
C12	C14	1.387242
C12	H25	1.076902
C13	C15	1.382349
C13	H26	1.084510
C14	C16	1.385419
C14	H27	1.082242
C15	C16	1.386911
C15	H28	1.082062
C16	H29	1.081449

Total SCF energy

	Value	Units
Total Energy	-1068.56195278	Eh
Nuclear Repulsion	1173.29888029	Eh
Electronic Energy	-2241.86083307	Eh
One Electron Energy	-3790.93057002	Eh
Two Electron Energy	1549.06973694	Eh
Potential Energy	-2133.58926672	Eh
Kinetic Energy	1065.02731393	Eh
Virial Ratio	2.00331882
Dispersion correction	-0.010902390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99260	-0.98352	1.00908
y	0.59948	-1.71510	-1.11562
z	-3.18399	2.57399	-0.61001
μ [Debye]			4.12598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.56195278	Eh
Final Single Point Energy	-1068.57285517
Nuclear Repulsion	1173.29888029	Eh
Dispersion correction	-0.010902390	Eh

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