Phosalone_CONF124_gas

Title:	Phosalone_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381485
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_CONF124_gas
Cl	5.161001	-2.030364	-0.733433
S	-1.031324	0.459157	2.071195
S	-3.247832	-1.701364	1.023938
P	-2.104062	-0.288080	0.427170
O	1.442000	1.350225	-1.778271
O	-1.020299	-0.612660	-0.700309
O	-2.750303	0.998415	-0.259349
O	-0.279027	2.768987	-1.414557
N	0.741329	1.589911	0.302381
C	1.780832	0.681840	0.333431
C	-0.142114	1.904953	1.372563
C	2.199075	0.554671	-0.983034
C	0.520830	1.991981	-1.002077
C	2.399915	-0.020128	1.344151
C	3.228837	-0.268558	-1.361345
C	3.454117	-0.859076	0.989146
C	3.852731	-0.976098	-0.334385
C	-0.723288	-1.956217	-1.116563
C	-3.810749	1.715949	0.388859
C	0.184434	-2.676749	-0.148939
C	-5.146134	1.366317	-0.223360
H	0.408247	2.314984	2.221418
H	-0.844556	2.659668	1.027212
H	2.079498	0.049408	2.373709
H	3.542423	-0.361056	-2.391165
H	3.963306	-1.429928	1.752310
H	-1.655740	-2.506444	-1.255379
H	-0.248760	-1.841821	-2.090252
H	-3.813708	1.513662	1.464318
H	-3.579172	2.772461	0.251342
H	0.412199	-3.667501	-0.543435
H	1.126420	-2.150205	-0.006997
H	-0.293168	-2.809220	0.821460
H	-5.928119	1.968112	0.240626
H	-5.153682	1.571150	-1.292976
H	-5.387580	0.316294	-0.065576

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	1.726930
S2	C11	1.835513
S2	P4	2.100464
S3	P4	1.913560
P4	O7	1.594994
P4	O6	1.597217
O5	C12	1.355902
O5	C13	1.364874
O6	C18	1.437577
O7	C19	1.435122
O8	C13	1.188970
N9	C11	1.423029
N9	C10	1.380624
N9	C13	1.382711
C10	C14	1.377526
C10	C12	1.387148
C11	H22	1.091594
C11	H23	1.087330
C12	C15	1.371581
C14	H24	1.080505
C14	C16	1.393271
C15	C17	1.394455
C15	H25	1.080473
C16	H26	1.080539
C16	C17	1.387199
C18	H28	1.089189
C18	H27	1.091552
C18	C20	1.509775
C19	H30	1.090301
C19	H29	1.094322
C19	C21	1.510069
C20	H32	1.088455
C20	H31	1.090456
C20	H33	1.089645
C21	H34	1.090386
C21	H35	1.089078
C21	H36	1.088917

Total SCF energy

	Value	Units
Total Energy	-2420.13826284	Eh
Nuclear Repulsion	2504.38495771	Eh
Electronic Energy	-4924.52322055	Eh
One Electron Energy	-8314.21489429	Eh
Two Electron Energy	3389.69167374	Eh
Potential Energy	-4834.17026924	Eh
Kinetic Energy	2414.03200640	Eh
Virial Ratio	2.00252948
Dispersion correction	-0.023405397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26367	20.65097	0.38730
y	1.92977	-1.63036	0.29940
z	2.22934	-1.50885	0.72049
μ [Debye]			2.21407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.13826284	Eh
Final Single Point Energy	-2420.16166823
Nuclear Repulsion	2504.38495771	Eh
Dispersion correction	-0.023405397	Eh

Report data

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