Imicyafos_CONF565_gas

Title:	Imicyafos_CONF565_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383097
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_CONF565_gas
S	2.005429	1.137893	0.504864
P	1.294654	-0.137864	-0.960213
O	1.085957	0.929789	-2.114799
O	2.106124	-1.344516	-1.221868
N	-0.267352	-0.670999	-0.515006
N	-2.218020	-0.660521	0.533923
N	-1.218121	1.398845	-0.223958
N	-2.804037	3.108345	0.591610
C	-0.608535	-2.078478	-0.354500
C	-1.720850	-2.014444	0.686145
C	-1.282450	0.125014	-0.044357
C	-3.345099	-0.205617	1.325924
C	-2.981190	0.170792	2.754015
C	2.974596	-0.057629	1.489843
C	0.221161	0.730249	-3.236934
C	2.134018	-0.942398	2.394509
C	0.734421	-0.324408	-4.192838
C	3.000911	-1.818572	3.289068
C	-2.089208	2.268940	0.233860
H	-0.964512	-2.495084	-1.299458
H	0.246640	-2.664979	-0.029981
H	-1.340379	-2.185377	1.699610
H	-2.510421	-2.741788	0.494852
H	-3.822693	0.634504	0.826523
H	-4.075134	-1.017378	1.321885
H	-3.879323	0.462538	3.297460
H	-2.524506	-0.660322	3.292562
H	-2.297577	1.018160	2.778075
H	3.641659	0.571434	2.082753
H	3.595491	-0.648654	0.817640
H	0.171946	1.702332	-3.725098
H	-0.787130	0.493688	-2.889274
H	1.490018	-1.577226	1.781018
H	1.472634	-0.319678	3.000826
H	3.630745	-1.216740	3.945568
H	2.389602	-2.461639	3.922061
H	3.655883	-2.462166	2.700675
H	0.743341	-1.317649	-3.745279
H	0.091236	-0.357842	-5.072697
H	1.746835	-0.097332	-4.524160

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	2.068625
S1	C14	1.827222
P2	O3	1.586350
P2	O4	1.477483
P2	N5	1.709475
O3	C15	1.430690
N5	C9	1.457108
N5	C11	1.373161
N6	C12	1.450693
N6	C10	1.450330
N6	C11	1.351578
N7	C19	1.313566
N7	C11	1.288037
N8	C19	1.159123
C9	H20	1.092349
C9	C10	1.524561
C9	H21	1.086564
C10	H22	1.095941
C10	H23	1.090433
C12	C13	1.521038
C12	H24	1.087796
C12	H25	1.091752
C13	H28	1.089008
C13	H26	1.089537
C13	H27	1.090570
C14	H30	1.089348
C14	H29	1.091895
C14	C16	1.519147
C15	H31	1.088885
C15	C17	1.513106
C15	H32	1.092465
C16	C18	1.522964
C16	H33	1.092755
C16	H34	1.092167
C17	H40	1.089183
C17	H38	1.089457
C17	H39	1.090393
C18	H35	1.090818
C18	H36	1.089915
C18	H37	1.090600

Total SCF energy

	Value	Units
Total Energy	-1541.00884709	Eh
Nuclear Repulsion	1941.88530465	Eh
Electronic Energy	-3482.89415174	Eh
One Electron Energy	-5973.58193557	Eh
Two Electron Energy	2490.68778384	Eh
Potential Energy	-3077.02028817	Eh
Kinetic Energy	1536.01144108	Eh
Virial Ratio	2.00325350
Dispersion correction	-0.021808947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39072	2.10925	-0.28148
y	-16.33907	13.73790	-2.60117
z	10.72373	-10.34351	0.38022
μ [Debye]			6.72011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00884709	Eh
Final Single Point Energy	-1541.03065603
Nuclear Repulsion	1941.88530465	Eh
Dispersion correction	-0.021808947	Eh

Report data

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