Imicyafos_CONF443_water

Title:	Imicyafos_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382982
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_CONF443_water
S	2.422857	0.823312	0.342353
P	1.379724	-0.369255	-0.984542
O	1.149882	0.709316	-2.129540
O	2.041369	-1.640769	-1.377719
N	-0.126164	-0.765065	-0.318827
N	-1.971720	-0.591503	0.873092
N	-0.919114	1.380532	-0.004766
N	-2.331333	3.238208	0.778583
C	-0.592507	-2.147348	-0.173703
C	-1.650300	-2.010297	0.910385
C	-1.048981	0.100650	0.209421
C	-3.105807	-0.074772	1.618621
C	-4.352176	0.092999	0.771048
C	3.092700	-0.452000	1.477535
C	0.859213	0.322429	-3.493539
C	2.073284	-1.132375	2.372757
C	-0.446222	-0.418003	-3.643329
C	1.263922	-0.182956	3.237504
C	-1.711787	2.306859	0.452561
H	-1.016847	-2.496725	-1.116005
H	0.209036	-2.818660	0.119760
H	-1.270769	-2.281567	1.898339
H	-2.531789	-2.613521	0.700922
H	-3.292123	-0.787104	2.422414
H	-2.832634	0.858828	2.107390
H	-5.173046	0.449052	1.393306
H	-4.200584	0.814660	-0.031697
H	-4.656034	-0.854749	0.325682
H	3.812966	0.108761	2.076021
H	3.656925	-1.174315	0.889858
H	1.691762	-0.265666	-3.880994
H	0.831885	1.263559	-4.038764
H	2.635775	-1.818334	3.011801
H	1.410082	-1.762663	1.777919
H	1.911870	0.407409	3.887768
H	0.677451	0.515153	2.639370
H	0.571372	-0.734759	3.873257
H	-0.416931	-1.412558	-3.197020
H	-1.277351	0.137769	-3.210731
H	-0.648844	-0.545942	-4.706284

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	2.066638
S1	C14	1.834052
P2	O3	1.589705
P2	O4	1.486308
P2	N5	1.693381
O3	C15	1.447295
N5	C9	1.466030
N5	C11	1.371167
N6	C12	1.452232
N6	C10	1.455224
N6	C11	1.330783
N7	C19	1.302137
N7	C11	1.304162
N8	C19	1.165135
C9	H20	1.090900
C9	C10	1.520840
C9	H21	1.085933
C10	H23	1.088475
C10	H22	1.092559
C12	H25	1.088636
C12	C13	1.516563
C12	H24	1.090052
C13	H26	1.089865
C13	H27	1.090034
C13	H28	1.090370
C14	C16	1.517742
C14	H30	1.088785
C14	H29	1.091523
C15	H32	1.087999
C15	H31	1.090465
C15	C17	1.508256
C16	H33	1.093304
C16	H34	1.091298
C16	C18	1.517976
C17	H38	1.090500
C17	H40	1.089632
C17	H39	1.089403
C18	H35	1.091426
C18	H36	1.090444
C18	H37	1.090089

Solvation input


CPCM Dielectric	-0.05566611Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03304318	Eh
Nuclear Repulsion	1966.26225520	Eh
Electronic Energy	-3507.29529838	Eh
One Electron Energy	-6022.34858934	Eh
Two Electron Energy	2515.05329096	Eh
Potential Energy	-3076.98181685	Eh
Kinetic Energy	1535.94877367	Eh
Virial Ratio	2.00331018
Dispersion correction	-0.023638776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76113	10.96113	-0.80000
y	-12.99593	8.77938	-4.21654
z	7.65508	-6.88016	0.77492
μ [Debye]			11.08519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03304318	Eh
Final Single Point Energy	-1541.05668196
CPCM Dielectric	-0.05566611	Eh
Nuclear Repulsion	1966.2622552	Eh
Dispersion correction	-0.023638776	Eh

Report data

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