dmpa_CONF34_water

Title:	dmpa_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378447
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_CONF34_water
Cl	0.532726	0.491238	-2.666017
Cl	4.509428	1.776480	0.709394
S	-1.739971	-2.578232	1.804609
P	-1.816548	-1.176667	0.487143
O	-0.481625	-1.051753	-0.465410
O	-2.887736	-1.380970	-0.687001
N	-2.068369	0.318158	1.076758
C	-2.222110	1.545298	0.288242
C	-1.343843	2.638980	0.873809
C	-3.683204	1.961122	0.225217
C	0.659729	-0.397312	-0.126040
C	1.268206	0.375119	-1.112155
C	1.248279	-0.478234	1.127191
C	-2.891996	-2.567040	-1.488333
C	2.455286	1.042935	-0.865979
C	2.428217	0.198067	1.392853
C	3.024880	0.947225	0.392968
H	-1.875545	1.332054	-0.725197
H	-2.358714	0.375158	2.044041
H	-0.292091	2.351432	0.864396
H	-1.447695	3.559854	0.299932
H	-1.628865	2.855350	1.905561
H	-4.073322	2.158696	1.225761
H	-4.296587	1.184136	-0.230990
H	-3.798792	2.871037	-0.364039
H	0.796247	-1.080068	1.905085
H	-2.091025	-2.540884	-2.227181
H	-3.849819	-2.599663	-2.000972
H	-2.788075	-3.461304	-0.872696
H	2.920327	1.630417	-1.645534
H	2.874469	0.128315	2.374894

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	1.723050
Cl2	C17	1.729645
S3	P4	1.925088
P4	N7	1.626518
P4	O6	1.602435
P4	O5	1.644682
O5	C11	1.358732
O6	C14	1.431403
N7	H19	1.011526
N7	C8	1.466720
C8	C10	1.520420
C8	H18	1.092080
C8	C9	1.519994
C9	H22	1.092047
C9	H20	1.090392
C9	H21	1.090013
C10	H23	1.091932
C10	H25	1.090197
C10	H24	1.089987
C11	C13	1.386913
C11	C12	1.392594
C12	C15	1.384103
C13	C16	1.385718
C13	H26	1.082431
C14	H29	1.090650
C14	H27	1.090016
C14	H28	1.086871
C15	C17	1.385116
C15	H30	1.081251
C16	H31	1.080930
C16	C17	1.384563

Solvation input


CPCM Dielectric	-0.01965369Eh
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	-2254.84616460	Eh
Nuclear Repulsion	1850.19729047	Eh
Electronic Energy	-4105.04345507	Eh
One Electron Energy	-6784.93117479	Eh
Two Electron Energy	2679.88771971	Eh
Potential Energy	-4504.28780967	Eh
Kinetic Energy	2249.44164506	Eh
Virial Ratio	2.00240260
Dispersion correction	-0.017932827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.89093	24.22473	-0.66620
y	6.30371	-4.96003	1.34368
z	4.17898	-4.51362	-0.33464
μ [Debye]			3.90583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.8461646	Eh
Final Single Point Energy	-2254.86409743
CPCM Dielectric	-0.01965369	Eh
Nuclear Repulsion	1850.19729047	Eh
Dispersion correction	-0.017932827	Eh

Report data

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