Quinalphos_CONF43_gas

Title:	Quinalphos_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393294
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF43_gas
S	1.587789	0.477871	2.386599
P	1.896622	-0.078252	0.598678
O	0.819986	-1.184177	-0.004517
O	1.975705	1.022417	-0.552441
O	3.221223	-0.922765	0.379861
N	-0.956843	0.254172	0.023526
N	-2.621540	-1.952639	-0.378073
C	-2.300685	0.410885	-0.056414
C	-3.142511	-0.705622	-0.259847
C	-0.497386	-0.945451	-0.082577
C	1.472353	2.359631	-0.418567
C	3.725952	-1.318253	-0.902860
C	-2.866665	1.693399	0.063361
C	-4.535549	-0.521738	-0.339200
C	-1.337141	-2.078838	-0.289052
C	-4.225070	1.846439	-0.016323
C	-5.065368	0.734601	-0.218798
C	0.770515	2.754295	-1.694905
C	4.789947	-2.366143	-0.680872
H	0.797236	2.421453	0.435268
H	2.324395	3.012409	-0.219539
H	2.921177	-1.717239	-1.525123
H	4.140206	-0.444944	-1.410676
H	-2.209240	2.536952	0.226686
H	-5.160466	-1.391104	-0.493019
H	-0.904506	-3.069678	-0.374456
H	-4.661520	2.831585	0.080383
H	0.427469	3.786448	-1.615729
H	1.434160	2.690753	-2.556975
H	-0.096957	2.121690	-1.875288
H	5.207035	-2.672060	-1.640454
H	5.603769	-1.981459	-0.067488
H	4.380066	-3.249700	-0.193474
H	-6.135653	0.879163	-0.276524

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	P2	1.897712
P2	O4	1.594616
P2	O5	1.586080
P2	O3	1.657124
O3	C10	1.341101
O4	C11	1.435070
O5	C12	1.434063
N6	C8	1.355308
N6	C10	1.288974
N7	C15	1.293651
N7	C9	1.356628
C8	C13	1.406955
C8	C9	1.413026
C9	C14	1.407361
C10	C15	1.425618
C11	C18	1.509097
C11	H21	1.091653
C11	H20	1.090247
C12	H23	1.091857
C12	C19	1.509781
C12	H22	1.092732
C13	C16	1.369319
C13	H24	1.081880
C14	H25	1.081656
C14	C17	1.368792
C15	H26	1.084542
C16	H27	1.081829
C16	C17	1.408290
C17	H34	1.081545
C18	H29	1.089783
C18	H30	1.088685
C18	H28	1.090545
C19	H33	1.089143
C19	H31	1.090112
C19	H32	1.089279

Total SCF energy

	Value	Units
Total Energy	-1541.22992561	Eh
Nuclear Repulsion	1780.54935322	Eh
Electronic Energy	-3321.77927883	Eh
One Electron Energy	-5653.88425570	Eh
Two Electron Energy	2332.10497687	Eh
Potential Energy	-3077.62840633	Eh
Kinetic Energy	1536.39848073	Eh
Virial Ratio	2.00314466
Dispersion correction	-0.015807740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66516	-5.76418	-0.09902
y	5.43212	-5.02347	0.40865
z	-12.14971	10.69819	-1.45153
μ [Debye]			3.84117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22992561	Eh
Final Single Point Energy	-1541.24573335
Nuclear Repulsion	1780.54935322	Eh
Dispersion correction	-0.015807740	Eh

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