Pyraclofos_CONF221_gas

Title:	Pyraclofos_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393738
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_CONF221_gas
Cl	-6.532275	-2.074503	0.671645
S	3.330095	-0.091711	-1.174055
P	2.768409	0.975756	0.519345
O	1.719323	2.077870	-0.035702
O	3.948851	1.999049	0.817748
O	2.304174	0.132114	1.638241
N	-1.511682	0.802720	-0.478268
N	-1.339053	1.370103	-1.670172
C	3.162338	-1.832922	-0.618523
C	2.127165	-2.600404	-1.424777
C	0.478267	1.659477	-0.406994
C	-2.703960	0.114905	-0.195962
C	-0.436062	0.956351	0.331470
C	-0.134664	1.893447	-1.648240
C	0.705736	-2.093332	-1.251775
C	4.902757	1.739921	1.855141
C	-2.741794	-0.852607	0.799448
C	-3.850757	0.400628	-0.926844
C	-3.922402	-1.522050	1.074524
C	-5.026118	-0.276737	-0.660147
C	5.863012	0.622765	1.511336
C	-5.061536	-1.233500	0.342214
H	2.914450	-1.831709	0.441976
H	4.150083	-2.279160	-0.732718
H	2.402274	-2.594300	-2.482206
H	2.190095	-3.644672	-1.103692
H	-0.391427	0.590516	1.342017
H	-0.004340	-2.739573	-1.766366
H	0.588279	-1.088521	-1.655424
H	0.425482	-2.062818	-0.197528
H	0.259881	2.416646	-2.504497
H	4.381651	1.526816	2.790596
H	5.437821	2.680584	1.979034
H	-1.851814	-1.114450	1.355517
H	-3.817796	1.147521	-1.706313
H	-3.947075	-2.276202	1.848413
H	-5.916770	-0.054307	-1.230812
H	5.365224	-0.346366	1.481404
H	6.345699	0.792868	0.550234
H	6.638992	0.567775	2.275476

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	1.725944
S2	C9	1.835368
S2	P3	2.079082
P3	O6	1.476203
P3	O5	1.590477
P3	O4	1.619665
O4	C11	1.361297
O5	C16	1.432923
N7	C12	1.405102
N7	C13	1.355078
N7	N8	1.331300
N8	C14	1.313363
C9	H24	1.089867
C9	H23	1.089086
C9	C10	1.520085
C10	H26	1.094327
C10	H25	1.092647
C10	C15	1.519050
C11	C13	1.369567
C11	C14	1.403965
C12	C18	1.389593
C12	C17	1.388651
C13	H27	1.075655
C14	H31	1.078230
C15	H29	1.089208
C15	H30	1.091288
C15	H28	1.089330
C16	C21	1.512722
C16	H33	1.089261
C16	H32	1.091806
C17	H34	1.081591
C17	C19	1.384795
C18	H35	1.080050
C18	C20	1.382543
C19	H36	1.080860
C19	C22	1.384617
C20	H37	1.080923
C20	C22	1.386138
C21	H40	1.090449
C21	H39	1.088870
C21	H38	1.089910

Total SCF energy

	Value	Units
Total Energy	-2079.45017255	Eh
Nuclear Repulsion	2292.89409697	Eh
Electronic Energy	-4372.34426952	Eh
One Electron Energy	-7416.49932540	Eh
Two Electron Energy	3044.15505588	Eh
Potential Energy	-4153.04100577	Eh
Kinetic Energy	2073.59083322	Eh
Virial Ratio	2.00282570
Dispersion correction	-0.020941963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.15105	-29.01060	1.14045
y	-7.87768	7.43527	-0.44241
z	-0.54010	0.79775	0.25765
μ [Debye]			3.17748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45017255	Eh
Final Single Point Energy	-2079.47111451
Nuclear Repulsion	2292.89409697	Eh
Dispersion correction	-0.020941963	Eh

Report data

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