Phosalone_CONF346_gas

Title:	Phosalone_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381460
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_CONF346_gas
Cl	5.435245	-1.739468	0.121755
S	-1.500760	0.625593	-1.007313
S	-1.663318	-0.316816	2.290913
P	-2.471962	-0.380561	0.540815
O	2.683684	2.176973	-1.739751
O	-2.685041	-1.839280	-0.080411
O	-3.943254	0.225404	0.423323
O	0.903992	3.532828	-2.064266
N	0.876741	1.799450	-0.527743
C	1.796651	0.821868	-0.190275
C	-0.482832	1.873848	-0.116763
C	2.918521	1.090565	-0.959194
C	1.412578	2.613115	-1.505817
C	1.774897	-0.235975	0.691205
C	4.061898	0.335202	-0.899030
C	2.922372	-1.021793	0.769413
C	4.034679	-0.737197	-0.009000
C	-1.786445	-2.932550	0.148399
C	-4.993607	-0.253582	1.279984
C	-0.588072	-2.899959	-0.771905
C	-6.108787	0.761997	1.276323
H	-0.572230	1.697266	0.955943
H	-0.865623	2.862016	-0.356849
H	0.909446	-0.453087	1.304042
H	4.929378	0.554824	-1.504482
H	2.947103	-1.862655	1.447599
H	-1.476065	-2.935779	1.196148
H	-2.383916	-3.826547	-0.026833
H	-5.341472	-1.219426	0.906945
H	-4.607475	-0.398920	2.292562
H	-0.889409	-2.852235	-1.817692
H	0.066547	-2.054063	-0.567723
H	-0.003632	-3.809711	-0.631819
H	-5.774537	1.718668	1.675297
H	-6.499127	0.922895	0.272226
H	-6.926786	0.403612	1.901208

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	1.727203
S2	P4	2.086212
S2	C11	1.840488
S3	P4	1.928941
P4	O6	1.599745
P4	O7	1.595524
O5	C12	1.358197
O5	C13	1.364058
O6	C18	1.433551
O7	C19	1.437546
O8	C13	1.190125
N9	C10	1.384119
N9	C11	1.422279
N9	C13	1.380507
C10	C12	1.386372
C10	C14	1.377139
C11	H22	1.090812
C11	H23	1.086575
C12	C15	1.371679
C14	C16	1.392956
C14	H24	1.082457
C15	H25	1.080429
C15	C17	1.393892
C16	H26	1.080554
C16	C17	1.387137
C18	H27	1.092760
C18	H28	1.089453
C18	C20	1.511330
C19	C21	1.508324
C19	H30	1.093405
C19	H29	1.092256
C20	H31	1.089381
C20	H32	1.088924
C20	H33	1.090341
C21	H34	1.089093
C21	H36	1.089974
C21	H35	1.089249

Total SCF energy

	Value	Units
Total Energy	-2420.14154582	Eh
Nuclear Repulsion	2384.28675199	Eh
Electronic Energy	-4804.42829781	Eh
One Electron Energy	-8073.70332276	Eh
Two Electron Energy	3269.27502495	Eh
Potential Energy	-4834.18140296	Eh
Kinetic Energy	2414.03985714	Eh
Virial Ratio	2.00252758
Dispersion correction	-0.019372683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.24660	29.13286	-1.11374
y	-8.10499	6.79721	-1.30778
z	5.77278	-5.06623	0.70655
μ [Debye]			4.72113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14154582	Eh
Final Single Point Energy	-2420.1609185
Nuclear Repulsion	2384.28675199	Eh
Dispersion correction	-0.019372683	Eh

Report data

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