dmpa_CONF106_octanol

Title:	dmpa_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378484
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_CONF106_octanol
Cl	0.271800	0.496841	-2.576095
Cl	4.492891	1.819733	0.468100
S	-1.563273	-1.670678	2.216288
P	-1.634952	-1.276846	0.338270
O	-0.224949	-1.515974	-0.491432
O	-2.514876	-2.337992	-0.466086
N	-2.134466	0.237797	-0.044337
C	-2.366123	1.336203	0.896801
C	-3.510298	2.192377	0.378468
C	-1.101225	2.150243	1.122532
C	0.866572	-0.738375	-0.250385
C	1.218549	0.260007	-1.152879
C	1.658900	-0.948202	0.868468
C	-2.837256	-2.171829	-1.849733
C	2.335959	1.050780	-0.942222
C	2.778495	-0.166295	1.095084
C	3.101170	0.832788	0.191189
H	-2.668861	0.886092	1.842839
H	-2.054469	0.528670	-1.011878
H	-3.731385	2.997168	1.079798
H	-3.259936	2.650421	-0.581494
H	-4.417627	1.602019	0.246282
H	-0.301920	1.530519	1.532250
H	-1.285399	2.962429	1.827716
H	-0.745978	2.593389	0.189701
H	1.402497	-1.738097	1.560917
H	-3.437208	-1.274767	-2.010292
H	-3.423982	-3.040273	-2.139015
H	-1.943418	-2.129465	-2.472875
H	2.598269	1.824511	-1.650756
H	3.390473	-0.340172	1.969343

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	1.725679
Cl2	C17	1.728475
S3	P4	1.920207
P4	N7	1.640136
P4	O6	1.596022
P4	O5	1.653389
O5	C11	1.361684
O6	C14	1.430391
N7	H19	1.013480
N7	C8	1.464890
C8	C9	1.520145
C8	H18	1.090522
C8	C10	1.521047
C9	H20	1.090152
C9	H21	1.092709
C9	H22	1.090524
C10	H24	1.091261
C10	H23	1.091245
C10	H25	1.092132
C11	C13	1.386955
C11	C12	1.391097
C12	C15	1.385028
C13	C16	1.384278
C13	H26	1.081278
C14	H28	1.087256
C14	H29	1.090434
C14	H27	1.091074
C15	C17	1.384806
C15	H30	1.081428
C16	H31	1.081240
C16	C17	1.385392

Solvation input


CPCM Dielectric	-0.01938621Eh
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	-2254.85468760	Eh
Nuclear Repulsion	1868.12212030	Eh
Electronic Energy	-4122.97680790	Eh
One Electron Energy	-6820.59847596	Eh
Two Electron Energy	2697.62166806	Eh
Potential Energy	-4504.29871620	Eh
Kinetic Energy	2249.44402860	Eh
Virial Ratio	2.00240533
Dispersion correction	-0.018628892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.59604	23.13520	-0.46084
y	6.96052	-5.64926	1.31126
z	2.94338	-4.58019	-1.63680
μ [Debye]			5.45801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.8546876	Eh
Final Single Point Energy	-2254.87331649
CPCM Dielectric	-0.01938621	Eh
Nuclear Repulsion	1868.1221203	Eh
Dispersion correction	-0.018628892	Eh

Report data

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