Phosalone_CONF44_octanol

Title:	Phosalone_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381371
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF44_octanol
Cl	4.829661	-2.209531	0.159323
S	-2.026671	1.829976	-0.254193
S	-1.536870	-0.302118	2.382084
P	-1.968196	-0.108634	0.513702
O	1.792075	1.115989	-2.310444
O	-0.976785	-0.813689	-0.522098
O	-3.405591	-0.634640	0.047484
O	0.180879	2.660795	-2.623042
N	0.693035	1.816315	-0.532578
C	1.606913	0.871519	-0.090431
C	-0.363612	2.430181	0.209827
C	2.281644	0.452432	-1.226194
C	0.806742	1.950670	-1.887845
C	1.925428	0.358434	1.148197
C	3.278960	-0.489037	-1.207916
C	2.933381	-0.600364	1.201641
C	3.585791	-1.009743	0.046534
C	-0.326621	-2.070439	-0.224946
C	-4.540858	-0.719229	0.934070
C	-1.279515	-3.240269	-0.248467
C	-5.176610	0.625160	1.181989
H	-0.194222	2.280767	1.274044
H	-0.388792	3.502999	0.021542
H	1.415851	0.666952	2.049753
H	3.789183	-0.803078	-2.107907
H	3.203906	-1.027488	2.157258
H	0.434144	-2.171862	-0.997342
H	0.178017	-1.995653	0.739978
H	-5.233794	-1.391266	0.430244
H	-4.235326	-1.190280	1.869835
H	-1.997566	-3.206485	0.571599
H	-1.824652	-3.299422	-1.190387
H	-0.704022	-4.160323	-0.138414
H	-4.519704	1.293569	1.739336
H	-5.464653	1.112569	0.250423
H	-6.080076	0.483786	1.776662

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	C17	1.731885
S2	P4	2.085975
S2	C11	1.827929
S3	P4	1.927260
P4	O7	1.600046
P4	O6	1.597773
O5	C12	1.362198
O5	C13	1.358736
O6	C18	1.445833
O7	C19	1.442921
O8	C13	1.198539
N9	C10	1.386833
N9	C13	1.366649
N9	C11	1.429860
C10	C14	1.378008
C10	C12	1.385949
C11	H23	1.089506
C11	H22	1.087922
C12	C15	1.371618
C14	H24	1.080581
C14	C16	1.392163
C15	C17	1.392453
C15	H25	1.081172
C16	H26	1.081121
C16	C17	1.388345
C18	H27	1.088874
C18	H28	1.091481
C18	C20	1.508994
C19	H30	1.091281
C19	H29	1.088869
C19	C21	1.507656
C20	H32	1.089902
C20	H33	1.090781
C20	H31	1.090526
C21	H34	1.090381
C21	H36	1.090813
C21	H35	1.090115

Solvation input


CPCM Dielectric	-0.02714367Eh
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	-2420.16260861	Eh
Nuclear Repulsion	2490.33118720	Eh
Electronic Energy	-4910.49379580	Eh
One Electron Energy	-8286.26500239	Eh
Two Electron Energy	3375.77120658	Eh
Potential Energy	-4834.14454133	Eh
Kinetic Energy	2413.98193272	Eh
Virial Ratio	2.00256037
Dispersion correction	-0.022691419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.00870	24.60262	-0.40608
y	-6.31652	5.51385	-0.80267
z	7.03153	-5.48106	1.55047
μ [Debye]			4.55622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16260861	Eh
Final Single Point Energy	-2420.18530002
CPCM Dielectric	-0.02714367	Eh
Nuclear Repulsion	2490.3311872	Eh
Dispersion correction	-0.022691419	Eh

Report data

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