anilofos_CONF9_gas

Title:	anilofos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369025
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF9_gas
Cl	5.397329	1.772287	1.316589
S	-2.082150	1.515028	-0.974923
S	-1.439477	-0.065544	1.972065
P	-2.774639	0.430342	0.687238
O	-1.235313	-1.168493	-1.878887
O	-3.624802	-0.806573	0.169976
O	-3.938855	1.421982	1.182943
N	0.829858	-1.217799	-0.959615
C	0.967409	-2.685296	-1.044639
C	1.921841	-0.496989	-0.413901
C	-0.102388	-3.421484	-0.246615
C	1.068354	-3.170670	-2.485281
C	-0.315042	-0.594748	-1.340033
C	-0.383848	0.902271	-1.040540
C	2.150497	-0.502359	0.957821
C	2.787138	0.201268	-1.246043
C	3.222744	0.189740	1.493382
C	3.858328	0.905809	-0.719224
C	4.068262	0.895461	0.650171
C	-4.457687	-0.760140	-0.985492
C	-3.614477	2.598773	1.910129
H	1.927781	-2.888644	-0.565205
H	-0.187898	-3.019522	0.763015
H	0.171114	-4.474529	-0.168400
H	-1.080912	-3.359169	-0.715074
H	1.865515	-2.652156	-3.019823
H	1.303026	-4.235819	-2.498128
H	0.135129	-3.023398	-3.024302
H	0.119128	1.165919	-0.112095
H	0.096736	1.465874	-1.844248
H	1.466440	-1.030649	1.608589
H	2.621513	0.193912	-2.315978
H	3.392245	0.192576	2.561045
H	4.527221	1.452823	-1.368901
H	-3.867142	-0.559052	-1.877767
H	-4.913400	-1.743187	-1.072047
H	-5.245255	-0.012571	-0.881684
H	-3.020730	3.287596	1.306080
H	-4.555675	3.075194	2.173407
H	-3.062879	2.356402	2.819312

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	C19	1.726081
S2	C14	1.806656
S2	P4	2.102109
S3	P4	1.918161
P4	O7	1.607629
P4	O6	1.587544
O5	C13	1.210969
O6	C20	1.425117
O7	C21	1.420865
N8	C9	1.476380
N8	C10	1.417673
N8	C13	1.357832
C9	H22	1.092484
C9	C12	1.523557
C9	C11	1.524231
C10	C15	1.390659
C10	C16	1.388799
C11	H25	1.086667
C11	H23	1.090063
C11	H24	1.090791
C12	H27	1.090770
C12	H28	1.087723
C12	H26	1.090898
C13	C14	1.528233
C14	H29	1.088350
C14	H30	1.092957
C15	C17	1.384030
C15	H31	1.081907
C16	C18	1.386133
C16	H32	1.082703
C17	C19	1.387064
C17	H33	1.081038
C18	H34	1.081075
C18	C19	1.385432
C20	H37	1.090825
C20	H35	1.088731
C20	H36	1.086990
C21	H40	1.090696
C21	H39	1.087265
C21	H38	1.091736

Total SCF energy

	Value	Units
Total Energy	-2385.40334819	Eh
Nuclear Repulsion	2453.73585092	Eh
Electronic Energy	-4839.13919911	Eh
One Electron Energy	-8165.17481935	Eh
Two Electron Energy	3326.03562024	Eh
Potential Energy	-4764.65602716	Eh
Kinetic Energy	2379.25267896	Eh
Virial Ratio	2.00258513
Dispersion correction	-0.023871700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12396	12.36032	0.23636
y	-16.26120	16.65179	0.39059
z	-10.80737	10.25235	-0.55502
μ [Debye]			1.82670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.40334819	Eh
Final Single Point Energy	-2385.42721989
Nuclear Repulsion	2453.73585092	Eh
Dispersion correction	-0.023871700	Eh

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