Pirimiphos-methyl_CONF5_gas

Title:	Pirimiphos-methyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395785
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_CONF5_gas
S	2.344044	-1.195271	-1.385161
P	2.325036	0.192948	-0.073065
O	1.277873	1.433138	-0.218474
O	2.173820	-0.252007	1.454524
O	3.603271	1.144949	-0.022774
N	-2.396359	-1.282150	-0.052973
N	-2.716987	0.988204	0.125046
N	-0.540980	0.071087	-0.071275
C	-3.833054	-1.482151	-0.019583
C	-1.554322	-2.441338	-0.285442
C	-1.873370	-0.040937	0.002984
C	-4.373135	-1.622309	1.394787
C	-1.274834	-2.686586	-1.759763
C	-2.197765	2.206060	0.104011
C	-0.056967	1.285640	-0.106194
C	-0.833608	2.430552	-0.037638
C	-3.146759	3.355456	0.239109
C	1.647263	-1.498724	1.880662
C	4.907258	0.590302	-0.120238
H	-4.326992	-0.654445	-0.525412
H	-4.051415	-2.382681	-0.597562
H	-0.612043	-2.320762	0.244310
H	-2.058794	-3.303302	0.156656
H	-4.198382	-0.709007	1.961691
H	-5.447340	-1.809998	1.379250
H	-3.897856	-2.450442	1.922456
H	-0.685539	-3.594823	-1.888049
H	-2.198225	-2.802977	-2.329391
H	-0.703266	-1.862021	-2.182839
H	-0.403493	3.420253	-0.066589
H	-2.861647	4.001128	1.070317
H	-3.138568	3.969683	-0.662432
H	-4.159168	2.996348	0.404163
H	0.589264	-1.395034	2.117069
H	2.192012	-1.791667	2.776182
H	1.770575	-2.267435	1.116361
H	5.594880	1.425898	-0.223675
H	4.998372	-0.063051	-0.989032
H	5.166516	0.027416	0.778409

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	1.910264
P2	O5	1.594591
P2	O3	1.629652
P2	O4	1.598243
O3	C15	1.347650
O4	C18	1.418858
O5	C19	1.420392
N6	C11	1.348057
N6	C9	1.450933
N6	C10	1.451477
N7	C14	1.324087
N7	C11	1.336308
N8	C15	1.307909
N8	C11	1.339152
C9	C12	1.520452
C9	H21	1.092106
C9	H20	1.088547
C10	C13	1.520488
C10	H23	1.092211
C10	H22	1.087688
C12	H26	1.090930
C12	H25	1.090589
C12	H24	1.089054
C13	H28	1.091180
C13	H29	1.088848
C13	H27	1.090239
C14	C16	1.389743
C14	C17	1.496647
C15	C16	1.385170
C16	H30	1.079512
C17	H31	1.090453
C17	H33	1.086818
C17	H32	1.090925
C18	H36	1.090999
C18	H34	1.089037
C18	H35	1.088358
C19	H38	1.090860
C19	H37	1.087080
C19	H39	1.091614

Total SCF energy

	Value	Units
Total Energy	-1560.91164112	Eh
Nuclear Repulsion	1913.71375815	Eh
Electronic Energy	-3474.62539927	Eh
One Electron Energy	-5947.26175265	Eh
Two Electron Energy	2472.63635339	Eh
Potential Energy	-3116.84181291	Eh
Kinetic Energy	1555.93017180	Eh
Virial Ratio	2.00320160
Dispersion correction	-0.019279351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01153	19.72237	-0.28916
y	-10.44297	10.21864	-0.22433
z	4.73297	-3.96088	0.77209
μ [Debye]			2.17179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91164112	Eh
Final Single Point Energy	-1560.93092047
Nuclear Repulsion	1913.71375815	Eh
Dispersion correction	-0.019279351	Eh

Report data

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