Phosalone_CONF138_gas

Title:	Phosalone_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381482
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_CONF138_gas
Cl	5.054332	-1.944115	-1.078525
S	-0.750079	0.862141	2.245063
S	-3.065480	-1.495997	2.101923
P	-2.084517	-0.227838	1.065021
O	0.921914	0.915261	-2.127038
O	-1.225564	-0.832675	-0.154084
O	-2.854729	0.952631	0.323364
O	-0.860659	2.252776	-1.770410
N	0.562266	1.594242	-0.056937
C	1.674812	0.775386	-0.022660
C	-0.128240	2.127563	1.070099
C	1.879729	0.373473	-1.333909
C	0.081186	1.658532	-1.349322
C	2.508342	0.344106	0.986738
C	2.902135	-0.460414	-1.708966
C	3.556283	-0.503481	0.634292
C	3.743616	-0.891576	-0.684673
C	-0.486918	-2.055575	-0.032111
C	-3.779559	0.683323	-0.745370
C	-0.344487	-2.669115	-1.403843
C	-4.491132	1.969322	-1.081218
H	0.541097	2.746001	1.670743
H	-0.947700	2.748151	0.717361
H	2.358565	0.626823	2.018801
H	3.048519	-0.765505	-2.735117
H	4.229817	-0.865445	1.397762
H	0.490353	-1.831905	0.403862
H	-1.010798	-2.735618	0.643921
H	-3.228617	0.309502	-1.609513
H	-4.485293	-0.086919	-0.422428
H	0.254041	-3.577067	-1.333507
H	-1.315524	-2.936215	-1.819112
H	0.153251	-1.993202	-2.097935
H	-5.194101	1.791464	-1.894682
H	-5.051879	2.349539	-0.228159
H	-3.783198	2.729741	-1.407209

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	1.726538
S2	C11	1.835352
S2	P4	2.088367
S3	P4	1.909367
P4	O6	1.609300
P4	O7	1.592730
O5	C12	1.356465
O5	C13	1.365327
O6	C18	1.433862
O7	C19	1.438760
O8	C13	1.190594
N9	C11	1.425286
N9	C10	1.381832
N9	C13	1.380518
C10	C14	1.378281
C10	C12	1.386686
C11	H22	1.091444
C11	H23	1.086770
C12	C15	1.371623
C14	H24	1.080517
C14	C16	1.393127
C15	C17	1.393975
C15	H25	1.080507
C16	C17	1.387581
C16	H26	1.080533
C18	H28	1.092670
C18	C20	1.509426
C18	H27	1.093233
C19	C21	1.507622
C19	H29	1.090881
C19	H30	1.093446
C20	H32	1.089359
C20	H33	1.089204
C20	H31	1.089752
C21	H35	1.089363
C21	H36	1.088888
C21	H34	1.089735

Total SCF energy

	Value	Units
Total Energy	-2420.14222492	Eh
Nuclear Repulsion	2502.61726589	Eh
Electronic Energy	-4922.75949082	Eh
One Electron Energy	-8310.54593230	Eh
Two Electron Energy	3387.78644148	Eh
Potential Energy	-4834.16191515	Eh
Kinetic Energy	2414.01969022	Eh
Virial Ratio	2.00253624
Dispersion correction	-0.023536376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.18159	18.99959	0.81801
y	1.70396	-1.42516	0.27880
z	-5.92820	5.75198	-0.17622
μ [Debye]			2.24186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14222492	Eh
Final Single Point Energy	-2420.1657613
Nuclear Repulsion	2502.61726589	Eh
Dispersion correction	-0.023536376	Eh

Report data

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