anilofos_CONF46_gas

Title:	anilofos_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369027
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_CONF46_gas
Cl	4.699611	2.327175	0.746299
S	-2.368236	0.600171	-1.610682
S	-4.179311	1.560199	0.961150
P	-2.483415	0.843956	0.455074
O	-1.341559	-2.279888	-1.603079
O	-1.164252	1.659361	0.874790
O	-2.023901	-0.556488	1.089139
N	0.626228	-1.744802	-0.615313
C	0.850298	-3.121665	-0.149513
C	1.600160	-0.765357	-0.289659
C	2.063685	-3.748832	-0.822348
C	0.951877	-3.195404	1.368461
C	-0.506450	-1.451663	-1.317277
C	-0.663401	-0.009939	-1.787635
C	1.518890	-0.061327	0.906427
C	2.653637	-0.506644	-1.159305
C	2.470679	0.891877	1.227225
C	3.611326	0.445431	-0.848644
C	3.513142	1.138762	0.347579
C	-1.110979	3.056533	0.615214
C	-2.974592	-1.620461	1.148993
H	-0.035837	-3.671882	-0.460746
H	2.992643	-3.253384	-0.535747
H	1.973640	-3.716225	-1.908353
H	2.149385	-4.795810	-0.530076
H	0.084304	-2.741247	1.847758
H	0.996861	-4.239096	1.680915
H	1.848654	-2.703357	1.747265
H	0.027945	0.694828	-1.334791
H	-0.478826	0.007411	-2.864574
H	0.694283	-0.245476	1.579274
H	2.718917	-1.049153	-2.093605
H	2.399522	1.440758	2.155960
H	4.424689	0.647546	-1.531494
H	-0.114160	3.387420	0.896572
H	-1.273127	3.273818	-0.443115
H	-1.856182	3.592240	1.203843
H	-3.802515	-1.357180	1.807572
H	-3.355397	-1.870128	0.158658
H	-2.446858	-2.482669	1.548509

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	1.725981
S2	P4	2.083278
S2	C14	1.819343
S3	P4	1.909236
P4	O6	1.606623
P4	O7	1.604505
O5	C13	1.210391
O6	C20	1.422079
O7	C21	1.428088
N8	C10	1.419122
N8	C9	1.470690
N8	C13	1.364421
C9	C12	1.523155
C9	C11	1.522614
C9	H22	1.088504
C10	C16	1.390335
C10	C15	1.390282
C11	H25	1.090381
C11	H24	1.090219
C11	H23	1.091133
C12	H27	1.090387
C12	H28	1.090785
C12	H26	1.090260
C13	C14	1.524611
C14	H30	1.092779
C14	H29	1.086151
C15	H31	1.080098
C15	C17	1.384706
C16	C18	1.385686
C16	H32	1.082356
C17	H33	1.081149
C17	C19	1.386167
C18	H34	1.081061
C18	C19	1.386109
C20	H35	1.087335
C20	H37	1.090318
C20	H36	1.092504
C21	H40	1.086977
C21	H38	1.090183
C21	H39	1.090004

Total SCF energy

	Value	Units
Total Energy	-2385.40581957	Eh
Nuclear Repulsion	2496.98022049	Eh
Electronic Energy	-4882.38604006	Eh
One Electron Energy	-8250.68836060	Eh
Two Electron Energy	3368.30232054	Eh
Potential Energy	-4764.65921431	Eh
Kinetic Energy	2379.25339474	Eh
Virial Ratio	2.00258586
Dispersion correction	-0.026430734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93767	-1.15294	1.78473
y	-22.20456	21.85483	-0.34973
z	0.90238	-0.88754	0.01484
μ [Debye]			4.62286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.40581957	Eh
Final Single Point Energy	-2385.4322503
Nuclear Repulsion	2496.98022049	Eh
Dispersion correction	-0.026430734	Eh

Report data

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