Pirimiphos-methyl_CONF6_gas

Title:	Pirimiphos-methyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395784
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_CONF6_gas
S	2.250535	-1.293011	-1.385547
P	2.312348	0.154563	-0.140335
O	1.234035	1.370830	-0.258542
O	2.308333	-0.222892	1.411771
O	3.570682	1.128371	-0.240595
N	-2.404182	-1.313226	0.461658
N	-2.725903	0.962821	0.381573
N	-0.561719	0.025804	0.144977
C	-3.834374	-1.481806	0.645118
C	-1.577335	-2.483696	0.222541
C	-1.885870	-0.073900	0.323472
C	-4.646327	-1.431865	-0.641426
C	-1.307911	-2.780318	-1.245919
C	-2.214003	2.173649	0.220626
C	-0.087135	1.231172	-0.038481
C	-0.861929	2.379889	-0.021118
C	-3.161970	3.330190	0.289243
C	1.806568	-1.438527	1.944821
C	4.872831	0.591759	-0.423485
H	-3.983353	-2.441948	1.142307
H	-4.191470	-0.712460	1.327831
H	-0.626086	-2.361353	0.737822
H	-2.081833	-3.330598	0.690185
H	-5.705141	-1.572583	-0.420957
H	-4.531705	-0.466805	-1.131947
H	-4.348046	-2.211727	-1.341616
H	-0.691073	-3.675065	-1.334925
H	-2.229661	-2.953017	-1.800884
H	-0.761338	-1.963814	-1.714189
H	-0.437601	3.361123	-0.171522
H	-2.785388	4.109224	0.952265
H	-3.288373	3.780147	-0.696928
H	-4.136399	3.003866	0.643481
H	0.788720	-1.294082	2.303513
H	2.449169	-1.717351	2.777727
H	1.815896	-2.235434	1.199905
H	5.209692	0.054934	0.465227
H	5.535540	1.435683	-0.597852
H	4.909091	-0.080473	-1.281643

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	1.910457
P2	O3	1.629735
P2	O5	1.594289
P2	O4	1.597348
O3	C15	1.346633
O4	C18	1.419042
O5	C19	1.420209
N6	C11	1.350434
N6	C9	1.451732
N6	C10	1.452877
N7	C11	1.335598
N7	C14	1.324406
N8	C15	1.308357
N8	C11	1.339842
C9	H20	1.091451
C9	C12	1.522155
C9	H21	1.088810
C10	H23	1.091078
C10	C13	1.522153
C10	H22	1.088741
C12	H24	1.090640
C12	H26	1.089689
C12	H25	1.088618
C13	H28	1.089695
C13	H29	1.088438
C13	H27	1.090405
C14	C16	1.388913
C14	C17	1.496976
C15	C16	1.385698
C16	H30	1.079581
C17	H32	1.091317
C17	H31	1.090095
C17	H33	1.086961
C18	H36	1.090893
C18	H34	1.088825
C18	H35	1.088307
C19	H39	1.090709
C19	H38	1.087104
C19	H37	1.091543

Total SCF energy

	Value	Units
Total Energy	-1560.91093981	Eh
Nuclear Repulsion	1915.65975369	Eh
Electronic Energy	-3476.57069349	Eh
One Electron Energy	-5951.14547627	Eh
Two Electron Energy	2474.57478277	Eh
Potential Energy	-3116.83657260	Eh
Kinetic Energy	1555.92563279	Eh
Virial Ratio	2.00320408
Dispersion correction	-0.019602095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18337	19.96404	-0.21932
y	-9.70805	9.57441	-0.13364
z	2.01437	-1.21515	0.79922
μ [Debye]			2.13378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.91093981	Eh
Final Single Point Energy	-1560.9305419
Nuclear Repulsion	1915.65975369	Eh
Dispersion correction	-0.019602095	Eh

Report data

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