dmpa_CONF51_gas

Title:	dmpa_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378487
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_CONF51_gas
Cl	0.138054	0.844938	-2.686017
Cl	4.309298	1.871407	0.531396
S	-1.512334	-2.848160	1.560132
P	-1.787113	-1.505376	0.219769
O	-0.500142	-1.203830	-0.758084
O	-2.842900	-1.834609	-0.938116
N	-2.241513	-0.044892	0.795832
C	-2.612766	1.127889	0.006224
C	-1.892733	2.355800	0.543790
C	-4.124101	1.311208	-0.022607
C	0.597434	-0.497076	-0.394069
C	1.030445	0.510240	-1.252165
C	1.321832	-0.756067	0.760887
C	-2.698547	-3.001336	-1.740107
C	2.171744	1.242386	-0.972921
C	2.459965	-0.023818	1.053975
C	2.881125	0.967970	0.183864
H	-2.267182	0.950873	-1.014106
H	-2.453233	-0.018730	1.781243
H	-0.812488	2.214418	0.531559
H	-2.128135	3.234004	-0.057391
H	-2.195033	2.570659	1.571240
H	-4.614906	0.429027	-0.430833
H	-4.398463	2.168738	-0.637725
H	-4.517932	1.485772	0.980928
H	0.998853	-1.545969	1.426164
H	-2.481700	-3.877632	-1.126490
H	-1.906567	-2.872582	-2.478581
H	-3.644634	-3.153037	-2.254021
H	2.497119	2.017758	-1.651609
H	3.020260	-0.234363	1.953783

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	1.721719
Cl2	C17	1.725299
S3	P4	1.917067
P4	O5	1.644208
P4	N7	1.634424
P4	O6	1.601180
O5	C11	1.355242
O6	C14	1.423123
N7	H19	1.008238
N7	C8	1.461754
C8	C9	1.521575
C8	C10	1.522685
C8	H18	1.091713
C9	H20	1.089526
C9	H22	1.092338
C9	H21	1.089989
C10	H23	1.088936
C10	H25	1.092089
C10	H24	1.090414
C11	C13	1.387715
C11	C12	1.392305
C12	C15	1.384405
C13	C16	1.384715
C13	H26	1.082060
C14	H27	1.091532
C14	H28	1.090483
C14	H29	1.087291
C15	C17	1.384441
C15	H30	1.080596
C16	C17	1.384959
C16	H31	1.080701

Total SCF energy

	Value	Units
Total Energy	-2254.84053247	Eh
Nuclear Repulsion	1851.88286206	Eh
Electronic Energy	-4106.72339453	Eh
One Electron Energy	-6788.20955286	Eh
Two Electron Energy	2681.48615833	Eh
Potential Energy	-4504.33684201	Eh
Kinetic Energy	2249.49630955	Eh
Virial Ratio	2.00237574
Dispersion correction	-0.017820686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.72922	25.09627	-0.63296
y	2.37637	-1.69342	0.68294
z	3.10628	-3.47475	-0.36847
μ [Debye]			2.54538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84053247	Eh
Final Single Point Energy	-2254.85835315
Nuclear Repulsion	1851.88286206	Eh
Dispersion correction	-0.017820686	Eh

Report data

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