Phosalone_CONF20_octanol

Title:	Phosalone_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381404
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_CONF20_octanol
Cl	5.332050	-1.597774	-0.330891
S	-0.906664	1.308982	1.806895
S	-2.817807	-1.349383	2.242519
P	-1.905265	-0.291609	0.922714
O	1.010029	0.361812	-2.298421
O	-0.719258	-0.987278	0.109680
O	-2.788702	0.326929	-0.257745
O	-0.900082	1.541560	-2.416069
N	0.481873	1.596138	-0.548876
C	1.669822	0.952304	-0.243282
C	-0.345590	2.310080	0.368287
C	1.976187	0.186870	-1.355480
C	0.073647	1.211228	-1.800433
C	2.490597	0.952297	0.863461
C	3.087461	-0.612054	-1.439374
C	3.628864	0.151283	0.811637
C	3.910338	-0.609098	-0.315098
C	-0.818973	-2.323680	-0.428128
C	-4.172836	0.695180	-0.096669
C	-1.712305	-2.408342	-1.641011
C	-4.364053	1.931245	0.747579
H	0.204426	3.137788	0.817348
H	-1.200490	2.721265	-0.162027
H	2.277564	1.540759	1.744767
H	3.304694	-1.204562	-2.317352
H	4.294842	0.123843	1.662885
H	0.206411	-2.589133	-0.680482
H	-1.155564	-3.001481	0.359327
H	-4.529851	0.861047	-1.111810
H	-4.722916	-0.151406	0.318701
H	-1.421951	-1.688864	-2.406962
H	-1.619975	-3.406750	-2.070557
H	-2.763148	-2.255664	-1.395247
H	-5.419238	2.207181	0.725208
H	-4.092121	1.767312	1.790291
H	-3.792310	2.776794	0.364009

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	1.731761
S2	P4	2.083476
S2	C11	1.840270
S3	P4	1.921849
P4	O7	1.598916
P4	O6	1.597370
O5	C12	1.361324
O5	C13	1.358790
O6	C18	1.444005
O7	C19	1.441312
O8	C13	1.198447
N9	C11	1.426743
N9	C13	1.371568
N9	C10	1.385328
C10	C12	1.384461
C10	C14	1.377879
C11	H22	1.090538
C11	H23	1.086812
C12	C15	1.371221
C14	H24	1.080912
C14	C16	1.392825
C15	C17	1.393245
C15	H25	1.081250
C16	C17	1.388142
C16	H26	1.081158
C18	H27	1.088834
C18	C20	1.508740
C18	H28	1.092151
C19	H29	1.088799
C19	C21	1.509031
C19	H30	1.091709
C20	H32	1.090804
C20	H33	1.089946
C20	H31	1.090245
C21	H34	1.090897
C21	H35	1.089986
C21	H36	1.090399

Solvation input


CPCM Dielectric	-0.02863348Eh
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	-2420.16340202	Eh
Nuclear Repulsion	2505.60901331	Eh
Electronic Energy	-4925.77241533	Eh
One Electron Energy	-8317.23795297	Eh
Two Electron Energy	3391.46553764	Eh
Potential Energy	-4834.13218049	Eh
Kinetic Energy	2413.96877847	Eh
Virial Ratio	2.00256616
Dispersion correction	-0.023129404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.80375	25.11885	0.31510
y	3.04618	-2.00494	1.04124
z	-2.93057	2.92325	-0.00733
μ [Debye]			2.76523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16340202	Eh
Final Single Point Energy	-2420.18653142
CPCM Dielectric	-0.02863348	Eh
Nuclear Repulsion	2505.60901331	Eh
Dispersion correction	-0.023129404	Eh

Report data

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