Phosalone_CONF47_octanol

Title:	Phosalone_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381362
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_CONF47_octanol
Cl	4.969140	-2.107830	0.352737
S	-2.038667	1.173512	-0.617560
S	-1.740863	0.316660	2.673279
P	-2.125530	-0.290880	0.887267
O	2.114614	1.210969	-2.337452
O	-1.161676	-1.479250	0.456795
O	-3.580366	-0.878126	0.597669
O	0.402058	2.592086	-2.829916
N	0.664847	1.647634	-0.733767
C	1.584579	0.750409	-0.209124
C	-0.545358	2.122194	-0.141919
C	2.481122	0.499197	-1.235432
C	0.980818	1.899630	-2.040751
C	1.726484	0.136797	1.016770
C	3.539377	-0.365627	-1.118228
C	2.791491	-0.746227	1.169437
C	3.668228	-0.988674	0.120770
C	-1.268298	-2.221606	-0.779720
C	-4.767141	-0.502778	1.327586
C	-0.082602	-1.952786	-1.669812
C	-5.296838	0.851269	0.927305
H	-0.452996	2.134816	0.943712
H	-0.733370	3.143042	-0.469007
H	1.040245	0.312029	1.833839
H	4.221399	-0.553649	-1.935963
H	2.928198	-1.249382	2.116697
H	-1.305257	-3.271338	-0.488340
H	-2.201353	-1.994745	-1.298583
H	-5.487536	-1.285561	1.096220
H	-4.557926	-0.543257	2.398010
H	-0.079075	-0.928426	-2.040142
H	0.859851	-2.154531	-1.160035
H	-0.139957	-2.612808	-2.536406
H	-4.622746	1.659043	1.212094
H	-5.483569	0.911849	-0.144984
H	-6.245074	1.018795	1.439797

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	1.731673
S2	C11	1.831994
S2	P4	2.101545
S3	P4	1.925334
P4	O7	1.595391
P4	O6	1.589511
O5	C12	1.362129
O5	C13	1.359330
O6	C18	1.446178
O7	C19	1.442948
O8	C13	1.198849
N9	C10	1.387865
N9	C13	1.368045
N9	C11	1.428316
C10	C14	1.378214
C10	C12	1.385715
C11	H23	1.088332
C11	H22	1.089626
C12	C15	1.371700
C14	H24	1.081310
C14	C16	1.391862
C15	C17	1.392805
C15	H25	1.081294
C16	C17	1.388219
C16	H26	1.081275
C18	H28	1.091456
C18	H27	1.090048
C18	C20	1.506786
C19	H30	1.091429
C19	H29	1.088691
C19	C21	1.508061
C20	H33	1.090827
C20	H32	1.090317
C20	H31	1.089252
C21	H34	1.089956
C21	H36	1.090809
C21	H35	1.090111

Solvation input


CPCM Dielectric	-0.02589317Eh
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	-2420.16362984	Eh
Nuclear Repulsion	2463.47473701	Eh
Electronic Energy	-4883.63836685	Eh
One Electron Energy	-8232.15995445	Eh
Two Electron Energy	3348.52158760	Eh
Potential Energy	-4834.11622587	Eh
Kinetic Energy	2413.95259603	Eh
Virial Ratio	2.00257297
Dispersion correction	-0.022665921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.51633	24.32452	-1.19181
y	-1.95676	1.14633	-0.81043
z	-0.45648	0.85339	0.39691
μ [Debye]			3.79975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16362984	Eh
Final Single Point Energy	-2420.18629576
CPCM Dielectric	-0.02589317	Eh
Nuclear Repulsion	2463.47473701	Eh
Dispersion correction	-0.022665921	Eh

Report data

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