Imicyafos_CONF187_water

Title:	Imicyafos_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383009
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_CONF187_water
S	2.032961	0.887335	-0.006175
P	0.907369	-0.564764	-0.969054
O	0.286652	0.189105	-2.223408
O	1.657753	-1.819233	-1.231561
N	-0.487671	-0.919542	-0.073396
N	-2.264820	-0.625902	1.209511
N	-1.234456	1.248179	0.104353
N	-2.583969	3.193550	0.775186
C	-0.724936	-2.235443	0.527968
C	-2.141963	-2.071280	1.052653
C	-1.374000	-0.006356	0.422741
C	-3.558491	-0.076375	1.590101
C	-4.540520	0.022599	0.435956
C	3.255707	-0.155778	0.875615
C	0.957442	0.237259	-3.506098
C	2.712132	-0.920821	2.067929
C	1.966303	1.353919	-3.593300
C	2.060250	-0.046891	3.124740
C	-1.996821	2.225389	0.502375
H	-0.647131	-3.030905	-0.207025
H	-0.015873	-2.423254	1.334827
H	-2.292616	-2.577819	2.003366
H	-2.882736	-2.440538	0.339378
H	-3.952359	-0.735230	2.363217
H	-3.416593	0.890353	2.068871
H	-4.186528	0.691536	-0.348859
H	-4.733325	-0.952510	-0.011578
H	-5.490014	0.413821	0.800914
H	4.008970	0.566372	1.196674
H	3.732814	-0.817248	0.155110
H	0.155330	0.383624	-4.227026
H	1.419153	-0.728849	-3.714881
H	3.559948	-1.455956	2.504642
H	2.015608	-1.691785	1.731704
H	1.764532	-0.641978	3.988743
H	2.744341	0.728026	3.474750
H	1.164723	0.447935	2.746320
H	2.327393	1.414102	-4.620331
H	1.521108	2.315443	-3.338147
H	2.827082	1.185681	-2.947837

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	1.833234
S1	P2	2.074291
P2	O3	1.589658
P2	O4	1.485153
P2	N5	1.695349
O3	C15	1.448300
N5	C9	1.466127
N5	C11	1.365884
N6	C12	1.456164
N6	C10	1.459046
N6	C11	1.340300
N7	C11	1.301807
N7	C19	1.301753
N8	C19	1.164691
C9	C10	1.519937
C9	H20	1.085831
C9	H21	1.090442
C10	H22	1.087719
C10	H23	1.092638
C12	C13	1.518627
C12	H25	1.088080
C12	H24	1.089463
C13	H28	1.089857
C13	H26	1.090285
C13	H27	1.090091
C14	C16	1.517359
C14	H30	1.088256
C14	H29	1.091780
C15	C17	1.507426
C15	H32	1.090932
C15	H31	1.088367
C16	C18	1.518405
C16	H33	1.093563
C16	H34	1.092052
C17	H40	1.088975
C17	H38	1.090321
C17	H39	1.089876
C18	H36	1.091322
C18	H37	1.090882
C18	H35	1.089990

Solvation input


CPCM Dielectric	-0.05047837Eh
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	-1541.03365995	Eh
Nuclear Repulsion	1939.35764708	Eh
Electronic Energy	-3480.39130703	Eh
One Electron Energy	-5969.10465598	Eh
Two Electron Energy	2488.71334895	Eh
Potential Energy	-3076.98391242	Eh
Kinetic Energy	1535.95025247	Eh
Virial Ratio	2.00330962
Dispersion correction	-0.021353379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69263	0.85746	0.16483
y	-7.26820	3.65580	-3.61240
z	6.40259	-5.77644	0.62615
μ [Debye]			9.32832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03365995	Eh
Final Single Point Energy	-1541.05501332
CPCM Dielectric	-0.05047837	Eh
Nuclear Repulsion	1939.35764708	Eh
Dispersion correction	-0.021353379	Eh

Report data

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