Phosalone_CONF15_octanol

Title:	Phosalone_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381419
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_CONF15_octanol
Cl	5.262729	-1.646837	-0.536682
S	-0.993159	1.096766	2.001014
S	-3.011072	-1.517096	1.923880
P	-1.888777	-0.393514	0.845116
O	1.077562	0.825973	-2.195252
O	-0.614441	-1.067374	0.160805
O	-2.566835	0.334031	-0.405813
O	-0.771883	2.103305	-2.137859
N	0.498672	1.666462	-0.242547
C	1.656984	0.935984	-0.036496
C	-0.317527	2.271488	0.757961
C	1.994921	0.418611	-1.275572
C	0.148391	1.591712	-1.565775
C	2.426795	0.670844	1.074613
C	3.091229	-0.376580	-1.488728
C	3.547289	-0.136749	0.893612
C	3.862116	-0.644045	-0.359661
C	-0.616423	-2.405224	-0.377706
C	-3.939732	0.766444	-0.439039
C	-1.295829	-2.486559	-1.721283
C	-4.179530	2.022413	0.360650
H	0.259349	2.982429	1.350591
H	-1.128586	2.812383	0.278117
H	2.188545	1.061319	2.053748
H	3.335288	-0.770238	-2.465934
H	4.174806	-0.367499	1.743208
H	0.437481	-2.668284	-0.456383
H	-1.077157	-3.083907	0.343427
H	-4.147542	0.933507	-1.494864
H	-4.580166	-0.048067	-0.095225
H	-0.878244	-1.762059	-2.421453
H	-1.137921	-3.482943	-2.135929
H	-2.372056	-2.327111	-1.650994
H	-4.042025	1.865174	1.430627
H	-3.528213	2.834874	0.036919
H	-5.210681	2.342879	0.206022

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	1.731660
S2	P4	2.087862
S2	C11	1.838921
S3	P4	1.919821
P4	O7	1.598095
P4	O6	1.595713
O5	C12	1.361361
O5	C13	1.358660
O6	C18	1.442165
O7	C19	1.439768
O8	C13	1.198295
N9	C11	1.425922
N9	C13	1.370845
N9	C10	1.384826
C10	C12	1.384625
C10	C14	1.377487
C11	H22	1.090611
C11	H23	1.086570
C12	C15	1.371005
C14	H24	1.080712
C14	C16	1.393009
C15	C17	1.393053
C15	H25	1.081417
C16	C17	1.388221
C16	H26	1.081127
C18	H27	1.089084
C18	H28	1.092208
C18	C20	1.507782
C19	H29	1.088973
C19	C21	1.508133
C19	H30	1.091692
C20	H32	1.090710
C20	H33	1.090243
C20	H31	1.090649
C21	H34	1.090175
C21	H35	1.090463
C21	H36	1.090817

Solvation input


CPCM Dielectric	-0.02797298Eh
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	-2420.16254196	Eh
Nuclear Repulsion	2509.50125364	Eh
Electronic Energy	-4929.66379560	Eh
One Electron Energy	-8324.90091850	Eh
Two Electron Energy	3395.23712290	Eh
Potential Energy	-4834.13928299	Eh
Kinetic Energy	2413.97674103	Eh
Virial Ratio	2.00256249
Dispersion correction	-0.023260898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.53848	23.07314	0.53466
y	2.71486	-1.92854	0.78631
z	-3.38497	3.55732	0.17235
μ [Debye]			2.45630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16254196	Eh
Final Single Point Energy	-2420.18580286
CPCM Dielectric	-0.02797298	Eh
Nuclear Repulsion	2509.50125364	Eh
Dispersion correction	-0.023260898	Eh

Report data

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