Pyraclofos_CONF138_gas

Title:	Pyraclofos_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF138_gas
Cl	-6.570411	-2.162232	-0.204866
S	3.106606	0.448450	-1.193485
P	2.801224	0.300896	0.863397
O	1.804863	1.558426	1.136195
O	4.109148	0.813719	1.596925
O	2.334235	-1.010642	1.337134
N	-1.505286	0.827890	0.251400
N	-1.355750	1.972333	-0.412042
C	3.206624	-1.318979	-1.680396
C	2.029584	-1.742363	-2.544460
C	0.522797	1.460937	0.680672
C	-2.709778	0.110642	0.151898
C	-0.392785	0.475878	0.939864
C	-0.128253	2.370717	-0.167550
C	0.681558	-1.650066	-1.849288
C	4.830787	1.989895	1.209076
C	-2.730394	-1.262361	0.360067
C	-3.883916	0.780479	-0.169032
C	-3.921078	-1.962449	0.260686
C	-5.070332	0.078971	-0.281452
C	6.181642	1.609582	0.652772
C	-5.087514	-1.289793	-0.062404
H	3.266383	-1.924261	-0.777218
H	4.146507	-1.427412	-2.220712
H	2.016380	-1.154479	-3.465347
H	2.220552	-2.776055	-2.848528
H	-0.324356	-0.405639	1.552581
H	0.410085	-0.614762	-1.646781
H	0.692447	-2.182630	-0.897371
H	-0.103925	-2.080255	-2.469948
H	0.254257	3.282310	-0.598263
H	4.928756	2.601314	2.106455
H	4.269983	2.579137	0.478347
H	-1.819321	-1.805334	0.573368
H	-3.863809	1.847170	-0.338250
H	-3.933553	-3.031576	0.419343
H	-5.983157	0.600119	-0.533788
H	6.749534	2.510395	0.418736
H	6.755549	1.026453	1.371860
H	6.076590	1.029503	-0.263203

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	C22	1.726392
S2	C9	1.835999
S2	P3	2.084657
P3	O6	1.470591
P3	O4	1.627432
P3	O5	1.584839
O4	C11	1.364074
O5	C16	1.433381
N7	C12	1.405399
N7	C13	1.354826
N7	N8	1.331265
N8	C14	1.313482
C9	H23	1.088884
C9	H24	1.089532
C9	C10	1.520291
C10	C15	1.519525
C10	H26	1.094278
C10	H25	1.092618
C11	C14	1.403940
C11	C13	1.369603
C12	C18	1.389344
C12	C17	1.388847
C13	H27	1.075722
C14	H31	1.078346
C15	H29	1.090820
C15	H28	1.089294
C15	H30	1.089617
C16	H32	1.090284
C16	C21	1.509610
C16	H33	1.093468
C17	C19	1.384821
C17	H34	1.081837
C18	H35	1.080217
C18	C20	1.382872
C19	H36	1.080907
C19	C22	1.384712
C20	C22	1.386287
C20	H37	1.080980
C21	H38	1.090293
C21	H40	1.089283
C21	H39	1.089264

Total SCF energy

	Value	Units
Total Energy	-2079.44950444	Eh
Nuclear Repulsion	2293.05264605	Eh
Electronic Energy	-4372.50215049	Eh
One Electron Energy	-7416.70667262	Eh
Two Electron Energy	3044.20452213	Eh
Potential Energy	-4153.03155074	Eh
Kinetic Energy	2073.58204630	Eh
Virial Ratio	2.00282962
Dispersion correction	-0.020652199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.76097	-29.63730	1.12367
y	0.77114	-0.39868	0.37246
z	-9.17375	8.58599	-0.58776
μ [Debye]			3.35944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44950444	Eh
Final Single Point Energy	-2079.47015664
Nuclear Repulsion	2293.05264605	Eh
Dispersion correction	-0.020652199	Eh

Report data

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