Pirimiphos-methyl_CONF4_gas

Title:	Pirimiphos-methyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395786
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H20N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pirimiphos-methyl_CONF4_gas
S	2.023133	-1.658819	1.425594
P	2.388496	-0.042253	0.477488
O	1.338352	1.195277	0.662743
O	3.717511	0.735285	0.897854
O	2.584152	-0.105615	-1.097385
N	-2.216962	-0.892400	-1.358255
N	-2.576944	1.113641	-0.304312
N	-0.416854	0.130856	-0.346410
C	-3.632944	-0.941026	-1.679233
C	-1.370411	-2.018076	-1.705514
C	-1.723534	0.143644	-0.646162
C	-4.517665	-1.442630	-0.546873
C	-1.149157	-3.011080	-0.573903
C	-2.094947	2.141364	0.375434
C	0.029134	1.154504	0.336684
C	-0.758621	2.219264	0.744495
C	-3.054958	3.229251	0.744765
C	4.026874	0.948638	2.268787
C	2.607673	-1.340722	-1.800107
H	-3.960334	0.053106	-1.980755
H	-3.741973	-1.588785	-2.550733
H	-1.838450	-2.518698	-2.554652
H	-0.410282	-1.641104	-2.057698
H	-5.560754	-1.458268	-0.865765
H	-4.249649	-2.453348	-0.239616
H	-4.442217	-0.787740	0.319479
H	-0.529278	-3.840263	-0.918361
H	-0.635825	-2.543148	0.264511
H	-2.091450	-3.428754	-0.219025
H	-0.356952	3.047325	1.308996
H	-3.126324	3.332029	1.828382
H	-2.722436	4.190705	0.351759
H	-4.044498	3.013641	0.350226
H	5.057038	1.293454	2.309208
H	3.931890	0.027111	2.845370
H	3.378973	1.711112	2.704105
H	3.552286	-1.862107	-1.644626
H	2.501007	-1.096834	-2.854141
H	1.791460	-1.992720	-1.491302

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.909367
P2	O3	1.633586
P2	O4	1.596106
P2	O5	1.588245
O3	C15	1.349825
O4	C18	1.421507
O5	C19	1.421218
N6	C11	1.350531
N6	C9	1.452720
N6	C10	1.450649
N7	C11	1.336437
N7	C14	1.323099
N8	C15	1.308961
N8	C11	1.340682
C9	H21	1.091325
C9	C12	1.522031
C9	H20	1.089219
C10	H22	1.091200
C10	C13	1.521694
C10	H23	1.089949
C12	H24	1.090858
C12	H25	1.089858
C12	H26	1.088641
C13	H29	1.090095
C13	H28	1.088764
C13	H27	1.091075
C14	C16	1.388539
C14	C17	1.497172
C15	C16	1.385851
C16	H30	1.079669
C17	H33	1.086894
C17	H32	1.090605
C17	H31	1.090817
C18	H34	1.087092
C18	H36	1.091166
C18	H35	1.091184
C19	H39	1.089342
C19	H37	1.090097
C19	H38	1.087128

Total SCF energy

	Value	Units
Total Energy	-1560.91160272	Eh
Nuclear Repulsion	1911.73187543	Eh
Electronic Energy	-3472.64347815	Eh
One Electron Energy	-5943.34822965	Eh
Two Electron Energy	2470.70475151	Eh
Potential Energy	-3116.82669872	Eh
Kinetic Energy	1555.91509600	Eh
Virial Ratio	2.00321130
Dispersion correction	-0.019301178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.32200	20.09744	-0.22456
y	-6.96445	7.23869	0.27424
z	-5.53457	5.15387	-0.38070
μ [Debye]			1.32214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91160272	Eh
Final Single Point Energy	-1560.93090389
Nuclear Repulsion	1911.73187543	Eh
Dispersion correction	-0.019301178	Eh

Report data

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