Imicyafos_CONF28_gas

Title:	Imicyafos_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383121
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_CONF28_gas
S	1.419500	0.515570	1.177521
P	0.835783	-0.766360	-0.366988
O	0.855017	0.033667	-1.734571
O	1.565369	-2.047463	-0.407748
N	-0.810410	-1.099750	-0.062855
N	-2.866753	-0.753518	0.668497
N	-1.431431	1.095078	0.074903
N	-2.864703	3.073619	0.435656
C	-1.258360	-2.408248	0.393559
C	-2.766375	-2.189661	0.480158
C	-1.746623	-0.149196	0.226918
C	-4.157275	-0.124694	0.874519
C	-4.944974	0.097586	-0.407250
C	3.115192	-0.119396	1.438641
C	0.880878	1.448000	-1.966024
C	4.105712	0.310573	0.371302
C	2.049101	1.787093	-2.859963
C	5.525050	-0.109340	0.726859
C	-2.235842	2.111834	0.285933
H	-0.980906	-3.190944	-0.306784
H	-0.830112	-2.649794	1.369528
H	-3.216592	-2.722842	1.317864
H	-3.274646	-2.503882	-0.437694
H	-4.711827	-0.774033	1.554266
H	-4.019003	0.817574	1.400625
H	-5.110318	-0.832581	-0.951879
H	-5.920780	0.520644	-0.170804
H	-4.437246	0.800319	-1.066556
H	3.078414	-1.203568	1.534755
H	3.394353	0.290701	2.411671
H	0.946796	1.988171	-1.021670
H	-0.067112	1.716228	-2.432133
H	4.055099	1.394500	0.244599
H	3.822150	-0.134678	-0.584905
H	5.603073	-1.191563	0.836855
H	6.228485	0.193284	-0.048335
H	5.852679	0.345119	1.663176
H	2.030017	2.853304	-3.088246
H	2.999745	1.565874	-2.374354
H	2.008564	1.241028	-3.802044

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	2.090354
S1	C14	1.829409
P2	O3	1.584518
P2	O4	1.474850
P2	N5	1.706926
O3	C15	1.433380
N5	C11	1.365290
N5	C9	1.456413
N6	C11	1.347178
N6	C10	1.451914
N6	C12	1.450280
N7	C11	1.292545
N7	C19	1.313546
N8	C19	1.158841
C9	C10	1.526234
C9	H20	1.086312
C9	H21	1.092820
C10	H22	1.090288
C10	H23	1.095229
C12	H25	1.088015
C12	C13	1.520793
C12	H24	1.091433
C13	H28	1.089177
C13	H27	1.089533
C13	H26	1.090491
C14	C16	1.518294
C14	H30	1.092199
C14	H29	1.089045
C15	H31	1.089924
C15	C17	1.509588
C15	H32	1.089903
C16	H33	1.092480
C16	C18	1.522258
C16	H34	1.092240
C17	H39	1.090173
C17	H38	1.090543
C17	H40	1.089654
C18	H35	1.090593
C18	H36	1.089646
C18	H37	1.091129

Total SCF energy

	Value	Units
Total Energy	-1541.01018342	Eh
Nuclear Repulsion	1913.35837973	Eh
Electronic Energy	-3454.36856314	Eh
One Electron Energy	-5916.77985551	Eh
Two Electron Energy	2462.41129236	Eh
Potential Energy	-3077.02194294	Eh
Kinetic Energy	1536.01175952	Eh
Virial Ratio	2.00325416
Dispersion correction	-0.020601852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89147	-7.12922	-0.23775
y	-0.69457	-0.88760	-1.58217
z	-3.34858	3.52545	0.17687
μ [Debye]			4.09148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01018342	Eh
Final Single Point Energy	-1541.03078527
Nuclear Repulsion	1913.35837973	Eh
Dispersion correction	-0.020601852	Eh

Report data

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