Imicyafos_CONF415_water

Title:	Imicyafos_CONF415_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382987
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_CONF415_water
S	1.460084	-0.223866	1.632919
P	0.927984	-0.800992	-0.276667
O	1.272353	0.476919	-1.164290
O	1.511339	-2.083598	-0.750771
N	-0.755151	-0.956167	-0.225929
N	-2.895835	-0.497950	0.068393
N	-1.239071	1.230740	0.299700
N	-2.506762	3.262622	0.864981
C	-1.439864	-2.216317	-0.534369
C	-2.832404	-1.954308	0.018082
C	-1.663577	0.020457	0.076806
C	-4.074521	0.134312	0.640544
C	-4.080451	0.148477	2.158780
C	3.233003	-0.704233	1.629437
C	1.182792	0.403732	-2.608887
C	4.132975	0.122846	0.729474
C	2.537841	0.141253	-3.215038
C	4.075158	1.617452	0.990131
C	-1.979240	2.259772	0.596072
H	-1.452044	-2.382324	-1.611025
H	-0.960405	-3.062555	-0.051187
H	-2.960431	-2.373925	1.018378
H	-3.613283	-2.351935	-0.626256
H	-4.179319	1.139219	0.236839
H	-4.930491	-0.426496	0.267145
H	-3.244405	0.715637	2.568409
H	-5.000552	0.612651	2.512810
H	-4.039012	-0.860726	2.568622
H	3.302151	-1.766705	1.402145
H	3.518319	-0.578147	2.675229
H	0.789735	1.369038	-2.923018
H	0.461764	-0.358153	-2.913116
H	3.915647	-0.087611	-0.319637
H	5.149976	-0.240890	0.899828
H	4.270190	1.844217	2.039740
H	4.822967	2.140738	0.394352
H	3.101305	2.035814	0.735581
H	2.453477	0.164457	-4.301812
H	3.259637	0.902854	-2.919963
H	2.924406	-0.836909	-2.930985

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	C14	1.836847
S1	P2	2.064636
P2	O4	1.486659
P2	O3	1.593588
P2	N5	1.691034
O3	C15	1.449220
N5	C9	1.466951
N5	C11	1.367728
N6	C10	1.458607
N6	C12	1.454790
N6	C11	1.336891
N7	C11	1.301796
N7	C19	1.301765
N8	C19	1.164603
C9	C10	1.520861
C9	H21	1.086032
C9	H20	1.089447
C10	H22	1.092274
C10	H23	1.087681
C12	C13	1.518314
C12	H24	1.088025
C12	H25	1.089320
C13	H26	1.090156
C13	H27	1.089670
C13	H28	1.090036
C14	C16	1.517874
C14	H29	1.088710
C14	H30	1.091322
C15	H31	1.088571
C15	C17	1.507472
C15	H32	1.092202
C16	C18	1.518266
C16	H34	1.093442
C16	H33	1.091860
C17	H39	1.089998
C17	H38	1.090291
C17	H40	1.089458
C18	H35	1.091393
C18	H37	1.090051
C18	H36	1.089954

Solvation input


CPCM Dielectric	-0.05230820Eh
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	-1541.03443783	Eh
Nuclear Repulsion	1924.66281973	Eh
Electronic Energy	-3465.69725756	Eh
One Electron Energy	-5939.84717757	Eh
Two Electron Energy	2474.14992001	Eh
Potential Energy	-3076.98718945	Eh
Kinetic Energy	1535.95275162	Eh
Virial Ratio	2.00330849
Dispersion correction	-0.021133870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43126	-6.06537	-0.63412
y	-2.18460	-1.12260	-3.30720
z	-2.98557	2.06647	-0.91909
μ [Debye]			8.87245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03443783	Eh
Final Single Point Energy	-1541.0555717
CPCM Dielectric	-0.0523082	Eh
Nuclear Repulsion	1924.66281973	Eh
Dispersion correction	-0.021133870	Eh

Report data

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