Pirimiphos-methyl_CONF7_gas

Title:	Pirimiphos-methyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395783
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_CONF7_gas
S	2.150978	-0.878709	-1.867866
P	2.369388	-0.087287	-0.152986
O	1.419278	1.209434	0.214722
O	2.246892	-1.077670	1.080862
O	3.775069	0.618834	0.143865
N	-2.400580	-1.266802	-0.016161
N	-2.613265	1.015239	0.216186
N	-0.485042	-0.023626	0.136568
C	-3.842091	-1.411444	0.030476
C	-1.595376	-2.448817	-0.273069
C	-1.822448	-0.058702	0.114722
C	-4.507896	-1.217566	-1.323431
C	-1.113349	-3.131817	0.996405
C	-2.023286	2.196551	0.307222
C	0.070394	1.156547	0.201701
C	-0.639846	2.342597	0.288975
C	-2.910772	3.397278	0.415539
C	2.182776	-0.632432	2.430581
C	4.418484	1.414963	-0.841562
H	-4.056592	-2.410549	0.416714
H	-4.249688	-0.701090	0.747739
H	-2.208415	-3.135794	-0.860954
H	-0.740601	-2.178836	-0.892684
H	-5.582699	-1.386654	-1.248544
H	-4.349081	-0.202781	-1.684858
H	-4.113572	-1.911592	-2.066779
H	-0.443187	-2.476738	1.550303
H	-1.945211	-3.408328	1.646045
H	-0.562767	-4.040344	0.751351
H	-0.154049	3.305120	0.345555
H	-2.666731	3.985350	1.300935
H	-2.782136	4.050056	-0.449093
H	-3.953803	3.096643	0.469838
H	2.322312	-1.512920	3.053079
H	1.207598	-0.197173	2.651774
H	2.965767	0.089728	2.663851
H	5.416332	1.632665	-0.468389
H	3.886260	2.354152	-1.001509
H	4.494536	0.882065	-1.790048

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	1.901280
P2	O4	1.586898
P2	O5	1.600833
P2	O3	1.649061
O3	C15	1.349983
O4	C18	1.422705
O5	C19	1.420870
N6	C9	1.449500
N6	C10	1.453105
N6	C11	1.345687
N7	C14	1.323579
N7	C11	1.337548
N8	C15	1.305971
N8	C11	1.338044
C9	C12	1.521167
C9	H20	1.092429
C9	H21	1.088671
C10	H23	1.089703
C10	H22	1.092412
C10	C13	1.520001
C12	H25	1.088871
C12	H24	1.090596
C12	H26	1.090747
C13	H28	1.091093
C13	H29	1.090235
C13	H27	1.088599
C14	C17	1.497034
C14	C16	1.391247
C15	C16	1.385198
C16	H30	1.079653
C17	H31	1.090555
C17	H33	1.086850
C17	H32	1.090988
C18	H36	1.090415
C18	H34	1.087305
C18	H35	1.090573
C19	H39	1.090592
C19	H38	1.091293
C19	H37	1.087361

Total SCF energy

	Value	Units
Total Energy	-1560.91128378	Eh
Nuclear Repulsion	1912.29638516	Eh
Electronic Energy	-3473.20766893	Eh
One Electron Energy	-5944.54619804	Eh
Two Electron Energy	2471.33852911	Eh
Potential Energy	-3116.82705689	Eh
Kinetic Energy	1555.91577311	Eh
Virial Ratio	2.00321066
Dispersion correction	-0.019189113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00946	19.79544	-0.21402
y	-3.34976	4.04936	0.69960
z	5.23637	-4.25722	0.97915
μ [Debye]			3.10681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91128378	Eh
Final Single Point Energy	-1560.93047289
Nuclear Repulsion	1912.29638516	Eh
Dispersion correction	-0.019189113	Eh

Report data

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