Imicyafos_CONF602_water

Title:	Imicyafos_CONF602_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382959
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_CONF602_water
S	1.582414	0.540912	1.466308
P	0.996119	-0.481742	-0.237713
O	1.030232	0.650057	-1.353634
O	1.766830	-1.718122	-0.530675
N	-0.637656	-0.893221	-0.044766
N	-2.743590	-0.710153	0.602347
N	-1.352657	1.244774	0.398923
N	-2.817772	3.121450	1.024679
C	-1.082739	-2.277481	0.144438
C	-2.592565	-2.100993	0.187886
C	-1.626320	-0.027398	0.330610
C	-4.080727	-0.136247	0.653785
C	-4.605318	0.290780	-0.705518
C	3.251167	-0.179583	1.704227
C	0.583934	0.375348	-2.703685
C	4.288022	0.331699	0.722224
C	0.157997	1.675713	-3.331436
C	5.658418	-0.259401	1.017255
C	-2.188182	2.183632	0.742020
H	-0.766083	-2.913382	-0.676690
H	-0.694936	-2.681372	1.080507
H	-3.067363	-2.769179	0.902889
H	-3.048602	-2.258145	-0.792441
H	-4.723899	-0.903478	1.083236
H	-4.094279	0.692708	1.358764
H	-5.616057	0.683909	-0.597707
H	-3.991211	1.072645	-1.153356
H	-4.647060	-0.548280	-1.400066
H	3.175181	-1.266158	1.692352
H	3.508769	0.111877	2.724210
H	-0.245754	-0.334383	-2.693122
H	1.410759	-0.077140	-3.252104
H	4.329954	1.421234	0.774597
H	3.994021	0.077921	-0.298285
H	5.646905	-1.347561	0.938296
H	6.402427	0.114715	0.313831
H	5.995634	-0.002862	2.022744
H	-0.691920	2.112766	-2.808020
H	0.972171	2.400257	-3.345279
H	-0.141999	1.491491	-4.362802

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	1.833154
S1	P2	2.072016
P2	O4	1.486088
P2	O3	1.589784
P2	N5	1.695808
O3	C15	1.448200
N5	C9	1.466313
N5	C11	1.366753
N6	C12	1.456005
N6	C10	1.459117
N6	C11	1.337269
N7	C11	1.303066
N7	C19	1.302794
N8	C19	1.164381
C9	C10	1.520727
C9	H20	1.085768
C9	H21	1.090754
C10	H22	1.087720
C10	H23	1.092569
C12	H25	1.088276
C12	C13	1.518306
C12	H24	1.089377
C13	H27	1.090412
C13	H26	1.089847
C13	H28	1.090028
C14	H30	1.091638
C14	H29	1.089293
C14	C16	1.516841
C15	H31	1.091885
C15	C17	1.505471
C15	H32	1.090481
C16	H33	1.091599
C16	H34	1.091915
C16	C18	1.521324
C17	H40	1.089794
C17	H39	1.089970
C17	H38	1.089651
C18	H35	1.091082
C18	H37	1.091116
C18	H36	1.090100

Solvation input


CPCM Dielectric	-0.05223885Eh
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	-1541.03592761	Eh
Nuclear Repulsion	1907.84420667	Eh
Electronic Energy	-3448.88013428	Eh
One Electron Energy	-5906.04168565	Eh
Two Electron Energy	2457.16155137	Eh
Potential Energy	-3076.98533486	Eh
Kinetic Energy	1535.94940725	Eh
Virial Ratio	2.00331165
Dispersion correction	-0.020118326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70010	-3.50175	-0.80166
y	-5.29169	1.70088	-3.59081
z	-8.66587	7.65565	-1.01022
μ [Debye]			9.69793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03592761	Eh
Final Single Point Energy	-1541.05604593
CPCM Dielectric	-0.05223885	Eh
Nuclear Repulsion	1907.84420667	Eh
Dispersion correction	-0.020118326	Eh

Report data

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