Imicyafos_CONF198_water

Title:	Imicyafos_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383005
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_CONF198_water
S	1.580477	-0.197700	1.616762
P	1.011626	-0.730306	-0.298771
O	1.286486	0.571404	-1.172369
O	1.620680	-1.983001	-0.817320
N	-0.669359	-0.926758	-0.200695
N	-2.743271	-0.574494	0.478415
N	-1.157918	1.233586	0.427351
N	-2.403089	3.207581	1.206622
C	-1.268352	-2.264689	-0.134105
C	-2.748913	-1.928388	-0.063090
C	-1.560747	0.007276	0.255889
C	-4.005584	0.129394	0.642113
C	-4.537503	0.724924	-0.648582
C	3.332388	-0.744642	1.587279
C	1.345571	0.507877	-2.619604
C	4.254703	0.091503	0.719276
C	0.029471	0.141445	-3.260630
C	4.271463	1.567326	1.075007
C	-1.885157	2.228806	0.845812
H	-1.021224	-2.856001	-1.010603
H	-0.931118	-2.790930	0.760487
H	-3.296839	-2.602721	0.591353
H	-3.217662	-1.942306	-1.049732
H	-4.710750	-0.599234	1.040432
H	-3.898743	0.891143	1.411544
H	-5.491703	1.214918	-0.455619
H	-3.859859	1.470483	-1.065716
H	-4.705784	-0.042603	-1.404076
H	3.361688	-1.797575	1.312254
H	3.627519	-0.676943	2.635910
H	2.132542	-0.187322	-2.914663
H	1.654622	1.507361	-2.918010
H	4.004400	-0.042401	-0.335529
H	5.256929	-0.327894	0.843184
H	3.309728	2.040757	0.876133
H	4.504284	1.716541	2.130827
H	5.024813	2.096760	0.491821
H	-0.777804	0.793329	-2.927453
H	0.128758	0.257545	-4.340309
H	-0.253364	-0.894049	-3.070373

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	1.835540
S1	P2	2.067977
P2	O4	1.486299
P2	O3	1.591594
P2	N5	1.695265
O3	C15	1.449833
N5	C11	1.369475
N5	C9	1.467408
N6	C11	1.336539
N6	C10	1.458180
N6	C12	1.454541
N7	C11	1.302116
N7	C19	1.301710
N8	C19	1.164662
C9	C10	1.519935
C9	H20	1.085804
C9	H21	1.091307
C10	H22	1.087770
C10	H23	1.092420
C12	H25	1.087980
C12	C13	1.517724
C12	H24	1.089411
C13	H27	1.090440
C13	H26	1.089875
C13	H28	1.090040
C14	C16	1.517640
C14	H29	1.088653
C14	H30	1.091473
C15	H32	1.087900
C15	C17	1.509075
C15	H31	1.090727
C16	C18	1.518183
C16	H34	1.093483
C16	H33	1.092335
C17	H40	1.090156
C17	H39	1.090433
C17	H38	1.089795
C18	H36	1.091433
C18	H35	1.090239
C18	H37	1.089928

Solvation input


CPCM Dielectric	-0.05203021Eh
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	-1541.03396719	Eh
Nuclear Repulsion	1934.68089572	Eh
Electronic Energy	-3475.71486291	Eh
One Electron Energy	-5959.86172557	Eh
Two Electron Energy	2484.14686266	Eh
Potential Energy	-3076.98398293	Eh
Kinetic Energy	1535.95001574	Eh
Virial Ratio	2.00330997
Dispersion correction	-0.021436943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05639	-0.66425	-0.72064
y	-1.47468	-1.81053	-3.28522
z	-9.16187	7.84543	-1.31644
μ [Debye]			9.18043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03396719	Eh
Final Single Point Energy	-1541.05540413
CPCM Dielectric	-0.05203021	Eh
Nuclear Repulsion	1934.68089572	Eh
Dispersion correction	-0.021436943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License