dmpa_CONF12_gas

Title:	dmpa_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378497
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl2NO2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
dmpa_CONF12_gas
Cl	0.379352	0.903883	-2.535405
Cl	4.666646	1.490095	0.637649
S	-1.678264	-1.714657	1.919471
P	-1.690277	-1.091342	0.105383
O	-0.293276	-1.304940	-0.734744
O	-2.661410	-1.864384	-0.907695
N	-2.018493	0.502251	-0.097922
C	-2.737958	1.329995	0.868197
C	-4.245710	1.142953	0.765696
C	-2.319264	2.779192	0.675891
C	0.844799	-0.650890	-0.378818
C	1.288926	0.414096	-1.155654
C	1.594594	-1.044372	0.719537
C	-2.664277	-3.285325	-0.973816
C	2.466799	1.074765	-0.850455
C	2.771708	-0.388969	1.039147
C	3.198949	0.668194	0.252564
H	-2.411823	1.002281	1.856796
H	-2.022696	0.843787	-1.050387
H	-4.612319	1.420946	-0.224589
H	-4.520506	0.103929	0.948822
H	-4.766106	1.759310	1.499839
H	-1.239935	2.890737	0.773431
H	-2.796762	3.415183	1.421040
H	-2.613818	3.153093	-0.307792
H	1.248696	-1.870330	1.325143
H	-1.759792	-3.659520	-1.455654
H	-3.527694	-3.572664	-1.568914
H	-2.749738	-3.725197	0.021101
H	2.803664	1.897319	-1.464755
H	3.350653	-0.700862	1.896731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.723638
Cl2	C17	1.725673
S3	P4	1.918223
P4	O5	1.644095
P4	O6	1.602192
P4	N7	1.639694
O5	C11	1.360029
O6	C14	1.422481
N7	H19	1.011857
N7	C8	1.461566
C8	H18	1.091370
C8	C9	1.522763
C8	C10	1.520677
C9	H22	1.090722
C9	H20	1.091946
C9	H21	1.090238
C10	H25	1.092793
C10	H24	1.089833
C10	H23	1.089453
C11	C13	1.386869
C11	C12	1.391013
C12	C15	1.384563
C13	C16	1.384666
C13	H26	1.081023
C14	H27	1.091001
C14	H28	1.087288
C14	H29	1.091169
C15	C17	1.384917
C15	H30	1.080480
C16	C17	1.385222
C16	H31	1.080696

Total SCF energy

	Value	Units
Total Energy	-2254.84054253	Eh
Nuclear Repulsion	1842.58727868	Eh
Electronic Energy	-4097.42782122	Eh
One Electron Energy	-6769.81521473	Eh
Two Electron Energy	2672.38739351	Eh
Potential Energy	-4504.33571130	Eh
Kinetic Energy	2249.49516876	Eh
Virial Ratio	2.00237625
Dispersion correction	-0.016459343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.50420	28.00895	-0.49525
y	1.15414	-0.95901	0.19513
z	6.26910	-6.77293	-0.50383
μ [Debye]			1.86298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84054253	Eh
Final Single Point Energy	-2254.85700188
Nuclear Repulsion	1842.58727868	Eh
Dispersion correction	-0.016459343	Eh

Report data

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