Pirimiphos-methyl_CONF8_gas

Title:	Pirimiphos-methyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395782
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_CONF8_gas
S	2.273762	-0.706810	-1.930755
P	2.402064	-0.088446	-0.137990
O	1.424507	1.170558	0.281809
O	2.222119	-1.191330	0.987009
O	3.789331	0.582571	0.296108
N	-2.423639	-1.265211	0.009439
N	-2.600318	1.028648	0.003081
N	-0.491455	-0.040933	0.160147
C	-3.855404	-1.378340	-0.189814
C	-1.641411	-2.486848	0.074265
C	-1.828472	-0.058643	0.056733
C	-4.639236	-1.364709	1.113156
C	-1.113712	-2.928095	-1.281467
C	-1.994913	2.207850	0.025026
C	0.078669	1.132197	0.173084
C	-0.614458	2.332817	0.106640
C	-2.879945	3.411296	-0.058329
C	2.047064	-0.868921	2.362344
C	4.407760	1.564534	-0.525147
H	-4.194259	-0.568423	-0.833398
H	-4.037402	-2.310016	-0.729968
H	-0.810160	-2.348135	0.763552
H	-2.283631	-3.258823	0.504081
H	-4.498467	-0.417988	1.632754
H	-5.705342	-1.488632	0.919747
H	-4.325997	-2.171022	1.777627
H	-0.411018	-2.196779	-1.678261
H	-0.587078	-3.878558	-1.192454
H	-1.923632	-3.060911	-2.000310
H	-0.114760	3.289336	0.116660
H	-3.324497	3.478770	-1.052689
H	-3.700599	3.327958	0.653850
H	-2.336492	4.334547	0.135132
H	2.221357	-1.785643	2.920214
H	1.028435	-0.528138	2.549830
H	2.754528	-0.112487	2.703422
H	5.404598	1.730445	-0.124107
H	3.854166	2.504858	-0.501896
H	4.486067	1.221320	-1.557772

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	1.900748
P2	O4	1.585672
P2	O3	1.648314
P2	O5	1.601004
O3	C15	1.350767
O4	C18	1.423425
O5	C19	1.421677
N6	C11	1.346205
N6	C10	1.452061
N6	C9	1.449983
N7	C14	1.325713
N7	C11	1.334476
N8	C15	1.304394
N8	C11	1.341127
C9	H21	1.092204
C9	C12	1.520628
C9	H20	1.088572
C10	H22	1.088731
C10	H23	1.092307
C10	C13	1.520255
C12	H26	1.090771
C12	H25	1.090571
C12	H24	1.089072
C13	H29	1.091030
C13	H27	1.089058
C13	H28	1.090251
C14	C17	1.496166
C14	C16	1.388500
C15	C16	1.387922
C16	H30	1.079225
C17	H31	1.091298
C17	H33	1.088651
C17	H32	1.089778
C18	H34	1.087187
C18	H35	1.090362
C18	H36	1.090427
C19	H39	1.090982
C19	H38	1.091428
C19	H37	1.087219

Total SCF energy

	Value	Units
Total Energy	-1560.91242254	Eh
Nuclear Repulsion	1911.35514935	Eh
Electronic Energy	-3472.26757189	Eh
One Electron Energy	-5942.61258177	Eh
Two Electron Energy	2470.34500988	Eh
Potential Energy	-3116.82144216	Eh
Kinetic Energy	1555.90901963	Eh
Virial Ratio	2.00321574
Dispersion correction	-0.019144332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.00641	20.69905	-0.30736
y	-3.53021	4.17097	0.64077
z	5.56667	-4.50840	1.05828
μ [Debye]			3.24017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91242254	Eh
Final Single Point Energy	-1560.93156687
Nuclear Repulsion	1911.35514935	Eh
Dispersion correction	-0.019144332	Eh

Report data

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