Phosalone_CONF45_water

Title:	Phosalone_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381263
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_CONF45_water
Cl	4.762146	-2.217084	0.269057
S	-2.043885	1.834258	-0.300398
S	-1.368267	-0.252893	2.323516
P	-1.931316	-0.093409	0.489120
O	1.685844	0.946959	-2.369131
O	-1.019338	-0.815124	-0.607831
O	-3.395201	-0.632539	0.131456
O	0.086925	2.490606	-2.750039
N	0.676452	1.827133	-0.613757
C	1.586223	0.895673	-0.128667
C	-0.380402	2.469815	0.109431
C	2.208438	0.365853	-1.246135
C	0.732890	1.835527	-1.977595
C	1.949252	0.490477	1.137540
C	3.189334	-0.591050	-1.185836
C	2.939797	-0.481926	1.236057
C	3.536140	-1.006121	0.096740
C	-0.324867	-2.054779	-0.333486
C	-4.472592	-0.673249	1.093113
C	-1.261708	-3.232043	-0.222969
C	-5.059853	0.690334	1.354464
H	-0.196004	2.375382	1.177145
H	-0.418170	3.531201	-0.131269
H	1.488598	0.894943	2.026689
H	3.657079	-0.992397	-2.073737
H	3.244259	-0.826230	2.214359
H	0.355428	-2.176174	-1.174300
H	0.271979	-1.938622	0.572914
H	-5.210889	-1.337957	0.648611
H	-4.114315	-1.133964	2.014732
H	-0.668184	-4.142325	-0.134921
H	-1.899973	-3.171372	0.658804
H	-1.891284	-3.329107	-1.106938
H	-5.927458	0.579481	2.005360
H	-4.354065	1.351790	1.857160
H	-5.392883	1.167614	0.433023

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	1.731824
S2	P4	2.086123
S2	C11	1.827312
S3	P4	1.925479
P4	O7	1.600482
P4	O6	1.598711
O5	C12	1.368177
O5	C13	1.360505
O6	C18	1.447170
O7	C19	1.444719
O8	C13	1.201278
N9	C10	1.389465
N9	C13	1.365031
N9	C11	1.432823
C10	C12	1.384412
C10	C14	1.378134
C11	H23	1.088992
C11	H22	1.087627
C12	C15	1.371662
C14	H24	1.079991
C14	C16	1.391565
C15	C17	1.391962
C15	H25	1.080848
C16	H26	1.080887
C16	C17	1.388686
C18	H27	1.088350
C18	H28	1.091457
C18	C20	1.508587
C19	H30	1.090872
C19	H29	1.088348
C19	C21	1.507494
C20	H33	1.089582
C20	H31	1.090246
C20	H32	1.090223
C21	H35	1.090121
C21	H34	1.090272
C21	H36	1.089843

Solvation input


CPCM Dielectric	-0.03282195Eh
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	-2420.15304539	Eh
Nuclear Repulsion	2501.90144962	Eh
Electronic Energy	-4922.05449501	Eh
One Electron Energy	-8309.55958073	Eh
Two Electron Energy	3387.50508571	Eh
Potential Energy	-4834.12487009	Eh
Kinetic Energy	2413.97182470	Eh
Virial Ratio	2.00256060
Dispersion correction	-0.022969279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40086	24.08894	-0.31192
y	-5.59039	4.91615	-0.67423
z	7.49941	-5.70563	1.79378
μ [Debye]			4.93497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15304539	Eh
Final Single Point Energy	-2420.17601467
CPCM Dielectric	-0.03282195	Eh
Nuclear Repulsion	2501.90144962	Eh
Dispersion correction	-0.022969279	Eh

Report data

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