Phosalone_CONF185_gas

Title:	Phosalone_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381467
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_CONF185_gas
Cl	4.956101	-2.081028	-0.022435
S	-1.849485	1.113800	-0.659082
S	-1.577605	0.781896	2.720819
P	-1.924676	-0.105878	1.056380
O	2.155159	1.415246	-2.524922
O	-0.968186	-1.352701	0.827653
O	-3.380385	-0.738951	0.834524
O	0.466754	2.865107	-2.924029
N	0.764275	1.853456	-0.863962
C	1.652036	0.894510	-0.401503
C	-0.465870	2.251061	-0.268124
C	2.512123	0.649141	-1.461837
C	1.049234	2.136138	-2.184711
C	1.806914	0.241670	0.802114
C	3.543661	-0.252314	-1.394517
C	2.844607	-0.682480	0.896550
C	3.687050	-0.920430	-0.180293
C	-0.832248	-2.108112	-0.383906
C	-4.564236	0.003598	1.161390
C	-1.676853	-3.360546	-0.351109
C	-5.755223	-0.905567	0.984222
H	-0.371034	2.331437	0.815260
H	-0.754770	3.220523	-0.667107
H	1.152161	0.416941	1.645301
H	4.202899	-0.435816	-2.230622
H	2.994401	-1.219620	1.822008
H	-1.076041	-1.486168	-1.249159
H	0.228440	-2.351908	-0.448773
H	-4.491697	0.362305	2.190704
H	-4.638532	0.876544	0.506854
H	-1.473759	-3.954570	-1.242569
H	-1.441171	-3.972393	0.518705
H	-2.740647	-3.131075	-0.334131
H	-5.841575	-1.256815	-0.043405
H	-5.693469	-1.770943	1.643041
H	-6.666713	-0.360874	1.229535

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	1.726962
S2	P4	2.106200
S2	C11	1.833194
S3	P4	1.918061
P4	O7	1.602838
P4	O6	1.588004
O5	C12	1.358120
O5	C13	1.363268
O6	C18	1.434225
O7	C19	1.435174
O8	C13	1.190491
N9	C10	1.386205
N9	C11	1.423506
N9	C13	1.380394
C10	C12	1.387178
C10	C14	1.377999
C11	H23	1.087431
C11	H22	1.090493
C12	C15	1.371577
C14	H24	1.081844
C14	C16	1.392759
C15	C17	1.393298
C15	H25	1.080435
C16	H26	1.080477
C16	C17	1.387776
C18	H27	1.093120
C18	C20	1.510968
C18	H28	1.090277
C19	C21	1.508781
C19	H29	1.092438
C19	H30	1.093605
C20	H33	1.088395
C20	H31	1.090327
C20	H32	1.089256
C21	H36	1.089809
C21	H34	1.089426
C21	H35	1.089372

Total SCF energy

	Value	Units
Total Energy	-2420.14216795	Eh
Nuclear Repulsion	2430.39275788	Eh
Electronic Energy	-4850.53492584	Eh
One Electron Energy	-8165.83414672	Eh
Two Electron Energy	3315.29922088	Eh
Potential Energy	-4834.16566604	Eh
Kinetic Energy	2414.02349809	Eh
Virial Ratio	2.00253464
Dispersion correction	-0.020517493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08274	29.10633	-0.97640
y	-9.30163	8.47669	-0.82494
z	2.98960	-2.75779	0.23181
μ [Debye]			3.30201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14216795	Eh
Final Single Point Energy	-2420.16268545
Nuclear Repulsion	2430.39275788	Eh
Dispersion correction	-0.020517493	Eh

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