Imicyafos_CONF491_gas

Title:	Imicyafos_CONF491_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383105
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF491_gas
S	1.537786	0.393298	1.488091
P	0.987893	-0.498874	-0.297279
O	1.041096	0.719025	-1.319587
O	1.701256	-1.742108	-0.663531
N	-0.674439	-0.872092	-0.172592
N	-2.764602	-0.703861	0.536207
N	-1.304814	1.217230	0.530463
N	-2.754716	3.018863	1.398155
C	-1.147792	-2.247305	-0.089759
C	-2.656658	-2.037223	-0.025666
C	-1.622268	-0.014502	0.326617
C	-4.070236	-0.119030	0.780588
C	-4.710840	0.484313	-0.459944
C	3.100645	-0.503857	1.835316
C	0.671600	0.549798	-2.693032
C	4.340497	0.272952	1.422453
C	1.872597	0.201948	-3.543476
C	4.460683	0.508299	-0.074623
C	-2.116274	2.139500	0.995285
H	-0.834903	-2.830355	-0.951410
H	-0.772790	-2.738187	0.811617
H	-3.151559	-2.769629	0.612400
H	-3.115035	-2.087545	-1.019826
H	-4.695623	-0.917913	1.182930
H	-3.991065	0.629959	1.565765
H	-5.705671	0.856752	-0.217769
H	-4.132286	1.327449	-0.834741
H	-4.817180	-0.247505	-1.261561
H	3.062675	-1.481601	1.356535
H	3.087926	-0.664536	2.913828
H	0.236457	1.501819	-2.996082
H	-0.110617	-0.209254	-2.792222
H	5.206055	-0.295301	1.776865
H	4.364693	1.227909	1.952585
H	5.414831	0.977041	-0.314804
H	4.395308	-0.427516	-0.630716
H	3.673366	1.168770	-0.437459
H	2.651369	0.957900	-3.446851
H	2.290976	-0.762998	-3.261813
H	1.580108	0.155244	-4.593008

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	2.070241
S1	C14	1.835206
P2	O4	1.479411
P2	O3	1.590982
P2	N5	1.708270
O3	C15	1.432312
N5	C9	1.456755
N5	C11	1.372243
N6	C10	1.450933
N6	C12	1.451354
N6	C11	1.350582
N7	C19	1.313434
N7	C11	1.288213
N8	C19	1.158961
C9	C10	1.524768
C9	H20	1.086411
C9	H21	1.092735
C10	H22	1.090171
C10	H23	1.095900
C12	H25	1.088005
C12	C13	1.520959
C12	H24	1.091422
C13	H27	1.089071
C13	H26	1.089517
C13	H28	1.090622
C14	H30	1.090490
C14	H29	1.089338
C14	C16	1.520237
C15	H31	1.089740
C15	C17	1.512167
C15	H32	1.094469
C16	H34	1.092505
C16	C18	1.520220
C16	H33	1.094399
C17	H38	1.089626
C17	H39	1.088805
C17	H40	1.090527
C18	H35	1.089864
C18	H37	1.089835
C18	H36	1.090533

Total SCF energy

	Value	Units
Total Energy	-1541.00920543	Eh
Nuclear Repulsion	1926.56492356	Eh
Electronic Energy	-3467.57412899	Eh
One Electron Energy	-5943.34213329	Eh
Two Electron Energy	2475.76800429	Eh
Potential Energy	-3077.02539844	Eh
Kinetic Energy	1536.01619301	Eh
Virial Ratio	2.00325062
Dispersion correction	-0.020942364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.36923	-3.72670	-0.35746
y	-5.92046	3.60174	-2.31873
z	-10.33661	9.40025	-0.93636
μ [Debye]			6.42077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00920543	Eh
Final Single Point Energy	-1541.0301478
Nuclear Repulsion	1926.56492356	Eh
Dispersion correction	-0.020942364	Eh

Report data

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