dmpa_CONF16_water

Title:	dmpa_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378456
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_CONF16_water
Cl	0.950235	2.772952	0.002516
Cl	5.336420	-0.302980	-0.349166
S	-1.290279	-1.653551	2.147439
P	-1.640884	-0.756060	0.482786
O	-0.482041	0.292135	-0.011664
O	-1.664151	-1.660913	-0.844152
N	-3.007416	0.132410	0.466549
C	-3.478217	0.952641	-0.654806
C	-3.212452	2.427323	-0.395717
C	-4.953778	0.681433	-0.895318
C	0.856227	0.077644	-0.071386
C	1.670190	1.209329	-0.084366
C	1.451419	-1.175092	-0.137907
C	-2.556970	-2.775683	-0.919631
C	3.047072	1.102926	-0.174797
C	2.829394	-1.295515	-0.218664
C	3.616678	-0.157661	-0.239139
H	-2.923195	0.645123	-1.542989
H	-3.381484	0.381628	1.373334
H	-3.741846	2.764937	0.497863
H	-2.149692	2.623010	-0.254732
H	-3.556794	3.032147	-1.234893
H	-5.320097	1.276611	-1.731909
H	-5.546358	0.941678	-0.015888
H	-5.129509	-0.369676	-1.125122
H	0.856172	-2.076760	-0.139484
H	-3.596435	-2.446792	-0.938437
H	-2.408089	-3.457305	-0.081350
H	-2.331194	-3.297077	-1.846089
H	3.659901	1.993628	-0.190045
H	3.274217	-2.279311	-0.270693

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	1.723601
Cl2	C17	1.729374
S3	P4	1.923404
P4	O6	1.606258
P4	O5	1.638936
P4	N7	1.630047
O5	C11	1.356663
O6	C14	1.430222
N7	H19	1.012075
N7	C8	1.466925
C8	H18	1.091552
C8	C9	1.520673
C8	C10	1.519434
C9	H21	1.089784
C9	H20	1.092120
C9	H22	1.090229
C10	H23	1.090097
C10	H24	1.091914
C10	H25	1.090193
C11	C12	1.394064
C11	C13	1.388534
C12	C15	1.383945
C13	H26	1.080429
C13	C16	1.385582
C14	H28	1.090637
C14	H27	1.090418
C14	H29	1.086808
C15	C17	1.384800
C15	H30	1.081269
C16	H31	1.080939
C16	C17	1.383816

Solvation input


CPCM Dielectric	-0.02118093Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2254.84692622	Eh
Nuclear Repulsion	1812.34308159	Eh
Electronic Energy	-4067.19000780	Eh
One Electron Energy	-6709.68696431	Eh
Two Electron Energy	2642.49695651	Eh
Potential Energy	-4504.29129270	Eh
Kinetic Energy	2249.44436648	Eh
Virial Ratio	2.00240173
Dispersion correction	-0.016401613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67338	35.67174	-2.00164
y	-2.96645	2.88533	-0.08112
z	-7.41753	6.00738	-1.41015
μ [Debye]			6.22696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84692622	Eh
Final Single Point Energy	-2254.86332783
CPCM Dielectric	-0.02118093	Eh
Nuclear Repulsion	1812.34308159	Eh
Dispersion correction	-0.016401613	Eh

Report data

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