Phosalone_CONF126_octanol

Title:	Phosalone_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381434
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_CONF126_octanol
Cl	5.556122	-1.437535	-0.283509
S	-0.882741	1.161419	1.720606
S	-2.944493	-1.345759	2.212779
P	-2.152778	-0.240116	0.853619
O	1.141063	0.225721	-2.325028
O	-1.178490	-0.942317	-0.200119
O	-3.158186	0.532041	-0.122212
O	-0.846789	1.271042	-2.462070
N	0.534474	1.466088	-0.606913
C	1.755996	0.900397	-0.282165
C	-0.324722	2.168606	0.288419
C	2.112443	0.128312	-1.375172
C	0.149868	1.022707	-1.844460
C	2.570773	0.979555	0.826634
C	3.268640	-0.607403	-1.432982
C	3.752973	0.244509	0.800400
C	4.082188	-0.528981	-0.304383
C	-1.675856	-1.996093	-1.060446
C	-4.451831	1.005852	0.300740
C	-0.565621	-2.982106	-1.307232
C	-4.373760	2.168637	1.258992
H	0.204294	3.009989	0.737665
H	-1.177862	2.562048	-0.258821
H	2.319734	1.578152	1.690980
H	3.525878	-1.210239	-2.292790
H	4.415471	0.278332	1.654074
H	-2.528019	-2.492174	-0.588704
H	-2.019441	-1.539680	-1.989632
H	-4.949163	1.298662	-0.622700
H	-5.011754	0.176227	0.736895
H	0.294725	-2.513847	-1.785274
H	-0.238330	-3.455038	-0.381240
H	-0.929160	-3.765350	-1.973198
H	-3.956688	1.882972	2.224441
H	-3.784523	2.990885	0.852052
H	-5.383827	2.540540	1.436464

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	1.731585
S2	P4	2.080615
S2	C11	1.837654
S3	P4	1.922648
P4	O6	1.597713
P4	O7	1.599787
O5	C12	1.362092
O5	C13	1.359632
O6	C18	1.448440
O7	C19	1.441146
O8	C13	1.198515
N9	C10	1.384768
N9	C11	1.425962
N9	C13	1.369683
C10	C14	1.378246
C10	C12	1.384859
C11	H22	1.090690
C11	H23	1.087252
C12	C15	1.371645
C14	C16	1.392328
C14	H24	1.080941
C15	H25	1.081135
C15	C17	1.393465
C16	H26	1.081114
C16	C17	1.388242
C18	C20	1.505240
C18	H28	1.090757
C18	H27	1.093078
C19	C21	1.508778
C19	H29	1.088953
C19	H30	1.091798
C20	H32	1.090067
C20	H31	1.089948
C20	H33	1.090478
C21	H34	1.089791
C21	H36	1.090891
C21	H35	1.090363

Solvation input


CPCM Dielectric	-0.02928720Eh
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	-2420.16618582	Eh
Nuclear Repulsion	2470.41354786	Eh
Electronic Energy	-4890.57973367	Eh
One Electron Energy	-8246.88439241	Eh
Two Electron Energy	3356.30465874	Eh
Potential Energy	-4834.12722952	Eh
Kinetic Energy	2413.96104370	Eh
Virial Ratio	2.00257052
Dispersion correction	-0.021907000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72697	23.85913	0.13216
y	3.26995	-1.82154	1.44841
z	-1.16636	1.14508	-0.02128
μ [Debye]			3.69725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16618582	Eh
Final Single Point Energy	-2420.18809282
CPCM Dielectric	-0.0292872	Eh
Nuclear Repulsion	2470.41354786	Eh
Dispersion correction	-0.021907000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License