dmpa_CONF45_water

Title:	dmpa_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378444
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_CONF45_water
Cl	1.256120	-2.481901	-0.811063
Cl	4.894432	1.315901	0.274111
S	-1.037321	-0.997331	2.176116
P	-1.761861	-0.387136	0.502476
O	-0.654205	-0.273480	-0.712256
O	-2.801610	-1.350963	-0.243202
N	-2.494936	1.069977	0.563682
C	-3.165204	1.743253	-0.554579
C	-2.842517	3.227769	-0.508038
C	-4.666707	1.498913	-0.531015
C	0.627998	0.115972	-0.464179
C	1.642020	-0.835760	-0.487592
C	0.944938	1.441901	-0.217116
C	-2.446278	-2.689335	-0.604762
C	2.961040	-0.472976	-0.270628
C	2.257789	1.820477	0.009144
C	3.252518	0.856790	-0.014693
H	-2.754379	1.331138	-1.478429
H	-2.769906	1.381886	1.486350
H	-1.768632	3.403569	-0.573536
H	-3.320270	3.748632	-1.338185
H	-3.204848	3.676508	0.419347
H	-5.107207	1.881544	0.391921
H	-4.902117	0.437504	-0.604811
H	-5.149998	2.006749	-1.366553
H	0.162495	2.189245	-0.212545
H	-1.854389	-2.699766	-1.519059
H	-3.375529	-3.227020	-0.775556
H	-1.893365	-3.185101	0.193979
H	3.742560	-1.219981	-0.293342
H	2.494640	2.857263	0.202283

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	1.721433
Cl2	C17	1.729183
S3	P4	1.923114
P4	O5	1.647845
P4	N7	1.632276
P4	O6	1.601898
O5	C11	1.362813
O6	C14	1.431162
N7	H19	1.012034
N7	C8	1.467333
C8	C10	1.521436
C8	C9	1.519895
C8	H18	1.091840
C9	H22	1.092105
C9	H21	1.090271
C9	H20	1.090149
C10	H23	1.091905
C10	H25	1.090684
C10	H24	1.089703
C11	C13	1.385489
C11	C12	1.390893
C12	C15	1.385099
C13	H26	1.082017
C13	C16	1.384952
C14	H27	1.089211
C14	H29	1.090635
C14	H28	1.087099
C15	H30	1.081344
C15	C17	1.385186
C16	C17	1.385188
C16	H31	1.080891

Solvation input


CPCM Dielectric	-0.02231288Eh
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	-2254.84741314	Eh
Nuclear Repulsion	1838.32358510	Eh
Electronic Energy	-4093.17099824	Eh
One Electron Energy	-6761.78696319	Eh
Two Electron Energy	2668.61596495	Eh
Potential Energy	-4504.29417392	Eh
Kinetic Energy	2249.44676077	Eh
Virial Ratio	2.00240088
Dispersion correction	-0.017228899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.36222	32.92328	-1.43894
y	13.81926	-12.46875	1.35051
z	-5.22545	3.93178	-1.29367
μ [Debye]			5.99778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84741314	Eh
Final Single Point Energy	-2254.86464204
CPCM Dielectric	-0.02231288	Eh
Nuclear Repulsion	1838.3235851	Eh
Dispersion correction	-0.017228899	Eh

Report data

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