Pirimiphos-methyl_CONF2_gas

Title:	Pirimiphos-methyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395788
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_CONF2_gas
S	2.136719	-0.845407	-1.673079
P	2.326134	0.053306	0.002142
O	1.345251	1.321437	0.307280
O	2.186281	-0.786258	1.344773
O	3.722700	0.789255	0.244288
N	-2.428215	-1.225764	0.038374
N	-2.678891	1.063950	0.095347
N	-0.538939	0.053909	0.203725
C	-3.866031	-1.394602	-0.017612
C	-1.591404	-2.409776	-0.026316
C	-1.874741	0.000843	0.113213
C	-4.411332	-1.377909	-1.437801
C	-1.175223	-2.914708	1.347025
C	-2.106853	2.259384	0.162336
C	-0.002278	1.240293	0.242201
C	-0.730589	2.422115	0.229364
C	-3.026605	3.438912	0.148891
C	2.563072	-2.155506	1.400165
C	4.368065	1.503886	-0.800941
H	-4.104636	-2.344517	0.466703
H	-4.340501	-0.611423	0.570726
H	-2.158481	-3.179935	-0.553422
H	-0.708506	-2.200536	-0.630354
H	-4.234809	-0.409441	-1.903642
H	-3.942095	-2.144338	-2.056378
H	-5.486204	-1.562877	-1.438403
H	-0.579158	-3.823996	1.254670
H	-0.574573	-2.166187	1.862395
H	-2.041353	-3.146915	1.968357
H	-0.257946	3.391511	0.268557
H	-3.704088	3.396762	1.001770
H	-2.483497	4.381116	0.184884
H	-3.642612	3.426348	-0.750066
H	2.211670	-2.535861	2.355888
H	3.646859	-2.268507	1.347541
H	2.104637	-2.725734	0.591867
H	4.477794	0.887258	-1.693782
H	5.351215	1.781603	-0.429129
H	3.818500	2.410272	-1.059725

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	1.910479
P2	O3	1.631992
P2	O5	1.597076
P2	O4	1.589681
O3	C15	1.351538
O4	C18	1.421225
O5	C19	1.421160
N6	C11	1.347776
N6	C10	1.451317
N6	C9	1.448777
N7	C11	1.333106
N7	C14	1.326943
N8	C15	1.302687
N8	C11	1.339916
C9	H20	1.092626
C9	C12	1.521371
C9	H21	1.088408
C10	C13	1.521259
C10	H22	1.092045
C10	H23	1.090024
C12	H25	1.090979
C12	H26	1.090671
C12	H24	1.089081
C13	H29	1.090942
C13	H28	1.089344
C13	H27	1.091159
C14	C16	1.387471
C14	C17	1.495798
C15	C16	1.388274
C16	H30	1.079192
C17	H32	1.088122
C17	H31	1.090029
C17	H33	1.089838
C18	H35	1.090932
C18	H34	1.086996
C18	H36	1.090261
C19	H37	1.090612
C19	H39	1.091112
C19	H38	1.087177

Total SCF energy

	Value	Units
Total Energy	-1560.91333500	Eh
Nuclear Repulsion	1910.04298022	Eh
Electronic Energy	-3470.95631522	Eh
One Electron Energy	-5940.04457558	Eh
Two Electron Energy	2469.08826036	Eh
Potential Energy	-3116.84452629	Eh
Kinetic Energy	1555.93119129	Eh
Virial Ratio	2.00320203
Dispersion correction	-0.018949897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.75970	18.71288	-0.04682
y	-8.40046	8.36269	-0.03778
z	1.39756	-0.99631	0.40125
μ [Debye]			1.03130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.913335	Eh
Final Single Point Energy	-1560.9322849
Nuclear Repulsion	1910.04298022	Eh
Dispersion correction	-0.018949897	Eh

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