Phosalone_CONF84_water

Title:	Phosalone_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381238
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_CONF84_water
Cl	4.698664	0.549988	2.397898
S	-2.104314	0.288703	-1.572848
S	-1.024783	-2.808113	-0.582587
P	-1.865243	-1.149270	-0.076490
O	1.329457	2.947526	-0.657318
O	-3.358354	-1.247243	0.487554
O	-1.132164	-0.290704	1.051844
O	-0.325003	3.204751	-2.168632
N	0.503189	1.124567	-1.587409
C	1.461161	0.707631	-0.672330
C	-0.433828	0.323422	-2.313605
C	1.971195	1.867518	-0.114419
C	0.412985	2.486208	-1.549520
C	1.950730	-0.526236	-0.300503
C	2.966394	1.880662	0.829327
C	2.957281	-0.550614	0.659939
C	3.446927	0.629210	1.204958
C	-4.288583	-2.278359	0.088357
C	-0.597654	-0.908645	2.246106
C	-4.847663	-2.049669	-1.293195
C	0.048790	0.171423	3.072304
H	-0.571541	0.731915	-3.313476
H	-0.052322	-0.690146	-2.423803
H	1.569723	-1.447323	-0.719024
H	3.346837	2.800466	1.251133
H	3.358438	-1.502547	0.978319
H	-3.799714	-3.251150	0.160566
H	-5.076077	-2.240557	0.838657
H	-1.408051	-1.391555	2.795464
H	0.126860	-1.673218	1.960437
H	-4.086712	-2.151883	-2.067085
H	-5.616225	-2.798275	-1.487372
H	-5.309687	-1.066591	-1.383117
H	0.470250	-0.275969	3.972335
H	0.859717	0.659428	2.530380
H	-0.671991	0.928278	3.381275

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	1.730961
S2	P4	2.089021
S2	C11	1.827690
S3	P4	1.927243
P4	O7	1.596145
P4	O6	1.599101
O5	C12	1.368570
O5	C13	1.359691
O6	C18	1.444951
O7	C19	1.447002
O8	C13	1.201761
N9	C13	1.365151
N9	C10	1.388854
N9	C11	1.430802
C10	C12	1.384463
C10	C14	1.378536
C11	H23	1.088582
C11	H22	1.088840
C12	C15	1.371587
C14	C16	1.391470
C14	H24	1.081077
C15	C17	1.392172
C15	H25	1.081063
C16	C17	1.388807
C16	H26	1.080958
C18	H28	1.088359
C18	H27	1.091114
C18	C20	1.507831
C19	H29	1.091668
C19	H30	1.091375
C19	C21	1.505669
C20	H31	1.090138
C20	H32	1.090323
C20	H33	1.089952
C21	H34	1.089883
C21	H35	1.090611
C21	H36	1.089871

Solvation input


CPCM Dielectric	-0.03130113Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15579207	Eh
Nuclear Repulsion	2471.45909399	Eh
Electronic Energy	-4891.61488607	Eh
One Electron Energy	-8248.39560093	Eh
Two Electron Energy	3356.78071487	Eh
Potential Energy	-4834.10830248	Eh
Kinetic Energy	2413.95251041	Eh
Virial Ratio	2.00256976
Dispersion correction	-0.022370533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.52569	20.31536	-0.21033
y	-12.11555	10.14116	-1.97439
z	2.97314	-2.30346	0.66968
μ [Debye]			5.32621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15579207	Eh
Final Single Point Energy	-2420.17816261
CPCM Dielectric	-0.03130113	Eh
Nuclear Repulsion	2471.45909399	Eh
Dispersion correction	-0.022370533	Eh

Report data

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