dmpa_CONF33_water

Title:	dmpa_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378448
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_CONF33_water
Cl	0.526378	0.451116	-2.648532
Cl	4.454427	1.841975	0.741717
S	-1.775082	-2.558009	1.842054
P	-1.836894	-1.173921	0.506088
O	-0.489211	-1.066140	-0.430936
O	-2.894530	-1.388378	-0.677262
N	-2.100932	0.327199	1.073722
C	-2.262067	1.541065	0.266527
C	-1.371230	2.643230	0.815979
C	-3.722882	1.959929	0.219453
C	0.640801	-0.392207	-0.093245
C	1.249769	0.369174	-1.087042
C	1.216163	-0.443011	1.167746
C	-2.859563	-2.558309	-1.501049
C	2.425240	1.057013	-0.840310
C	2.384628	0.252581	1.433426
C	2.982356	0.990910	0.425956
H	-1.933203	1.307599	-0.748330
H	-2.372852	0.399627	2.045110
H	-1.644443	2.888216	1.844556
H	-0.321017	2.349339	0.803044
H	-1.475720	3.549611	0.219319
H	-4.095358	2.182088	1.221657
H	-4.346131	1.174200	-0.207674
H	-3.846537	2.856201	-0.388934
H	0.763081	-1.037537	1.950667
H	-2.060420	-2.490528	-2.239029
H	-3.815817	-2.613392	-2.014633
H	-2.725891	-3.461042	-0.903476
H	2.890912	1.636865	-1.625126
H	2.822520	0.205275	2.420577

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	1.722864
Cl2	C17	1.729454
S3	P4	1.924662
P4	N7	1.626433
P4	O6	1.601531
P4	O5	1.644956
O5	C11	1.358362
O6	C14	1.431288
N7	H19	1.011326
N7	C8	1.466628
C8	C10	1.520409
C8	H18	1.092059
C8	C9	1.519953
C9	H20	1.092078
C9	H21	1.090636
C9	H22	1.090160
C10	H23	1.092019
C10	H25	1.090288
C10	H24	1.090067
C11	C13	1.386983
C11	C12	1.392184
C12	C15	1.384099
C13	C16	1.385548
C13	H26	1.082455
C14	H29	1.090820
C14	H27	1.089880
C14	H28	1.086841
C15	C17	1.384983
C15	H30	1.081210
C16	H31	1.080951
C16	C17	1.384704

Solvation input


CPCM Dielectric	-0.01972990Eh
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	-2254.84615536	Eh
Nuclear Repulsion	1851.39433930	Eh
Electronic Energy	-4106.24049466	Eh
One Electron Energy	-6787.30079731	Eh
Two Electron Energy	2681.06030264	Eh
Potential Energy	-4504.29151634	Eh
Kinetic Energy	2249.44536098	Eh
Virial Ratio	2.00240094
Dispersion correction	-0.018034007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78225	24.14874	-0.63350
y	6.33217	-4.96923	1.36294
z	3.77082	-4.15159	-0.38077
μ [Debye]			3.94095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84615536	Eh
Final Single Point Energy	-2254.86418937
CPCM Dielectric	-0.0197299	Eh
Nuclear Repulsion	1851.3943393	Eh
Dispersion correction	-0.018034007	Eh

Report data

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