dmpa_CONF29_octanol

Title:	dmpa_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378471
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_CONF29_octanol
Cl	0.751657	2.464417	0.218768
Cl	5.328228	-0.339776	0.174988
S	-1.239141	-0.414471	1.928127
P	-1.559111	-0.651558	0.047411
O	-0.416310	0.025801	-0.919778
O	-1.463982	-2.150123	-0.521232
N	-2.987351	-0.094503	-0.522405
C	-3.686968	1.094936	-0.034779
C	-5.185717	0.854981	-0.112451
C	-3.270713	2.342990	-0.798223
C	0.914914	-0.085903	-0.647311
C	1.596634	1.001611	-0.110331
C	1.613861	-1.247516	-0.938026
C	-2.222807	-3.193102	0.094161
C	2.957022	0.931805	0.142916
C	2.973838	-1.332236	-0.692134
C	3.631692	-0.242498	-0.146246
H	-3.407566	1.211721	1.014186
H	-3.220105	-0.360185	-1.473871
H	-5.730616	1.714902	0.278514
H	-5.509165	0.700775	-1.144689
H	-5.476667	-0.020415	0.469036
H	-2.198392	2.520876	-0.712124
H	-3.785692	3.223089	-0.410164
H	-3.514547	2.254901	-1.859329
H	1.096874	-2.092111	-1.372881
H	-3.285861	-3.086591	-0.125314
H	-2.078917	-3.204669	1.175595
H	-1.864624	-4.132216	-0.320734
H	3.476131	1.782173	0.563277
H	3.506742	-2.244197	-0.923077

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	1.721073
Cl2	C17	1.729419
S3	P4	1.922416
P4	O6	1.605647
P4	O5	1.643248
P4	N7	1.635503
O5	C11	1.363405
O6	C14	1.429101
N7	H19	1.014913
N7	C8	1.463560
C8	C9	1.519822
C8	H18	1.091802
C8	C10	1.521103
C9	H20	1.090519
C9	H22	1.090457
C9	H21	1.092663
C10	H24	1.091040
C10	H23	1.090380
C10	H25	1.092319
C11	C12	1.391322
C11	C13	1.386502
C12	C15	1.385519
C13	C16	1.384622
C13	H26	1.081534
C14	H29	1.087367
C14	H27	1.090687
C14	H28	1.091026
C15	H30	1.081343
C15	C17	1.384840
C16	H31	1.081200
C16	C17	1.385025

Solvation input


CPCM Dielectric	-0.01912303Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2254.85775918	Eh
Nuclear Repulsion	1830.29974538	Eh
Electronic Energy	-4085.15750455	Eh
One Electron Energy	-6746.13169268	Eh
Two Electron Energy	2660.97418813	Eh
Potential Energy	-4504.30484896	Eh
Kinetic Energy	2249.44708979	Eh
Virial Ratio	2.00240533
Dispersion correction	-0.016371588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.25328	35.58190	-1.67138
y	-4.10616	3.15806	-0.94809
z	-5.28587	3.73990	-1.54596
μ [Debye]			6.26872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.85775918	Eh
Final Single Point Energy	-2254.87413076
CPCM Dielectric	-0.01912303	Eh
Nuclear Repulsion	1830.29974538	Eh
Dispersion correction	-0.016371588	Eh

Report data

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