Imicyafos_CONF538_water

Title:	Imicyafos_CONF538_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382968
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_CONF538_water
S	1.520692	0.627286	1.518471
P	1.105541	-0.442982	-0.201178
O	1.273078	0.668925	-1.330022
O	1.884899	-1.693216	-0.394853
N	-0.540112	-0.849671	-0.158435
N	-2.734049	-0.612156	-0.070656
N	-1.277981	1.290892	0.195468
N	-2.776419	3.204491	0.582822
C	-1.056171	-2.185291	-0.469021
C	-2.511213	-2.054489	-0.040690
C	-1.565471	0.033192	0.009521
C	-4.013654	-0.086327	0.378867
C	-4.145159	-0.013661	1.889606
C	2.946616	-0.303790	2.208009
C	0.843430	0.390593	-2.685058
C	4.296896	0.279090	1.833518
C	1.728332	1.156994	-3.631434
C	4.652011	0.186602	0.360280
C	-2.133693	2.251383	0.396883
H	-0.961262	-2.390110	-1.535471
H	-0.532303	-2.956366	0.088307
H	-2.675731	-2.442523	0.967116
H	-3.189774	-2.563132	-0.722025
H	-4.184749	0.886838	-0.077255
H	-4.776372	-0.745786	-0.033929
H	-5.128663	0.377928	2.148859
H	-4.048371	-0.997392	2.349176
H	-3.398534	0.643912	2.335427
H	2.860273	-1.352418	1.927563
H	2.794390	-0.248629	3.285926
H	-0.198740	0.699850	-2.779010
H	0.900455	-0.680056	-2.892985
H	5.042172	-0.264020	2.421522
H	4.346386	1.318333	2.165538
H	5.653929	0.579310	0.186292
H	4.637379	-0.845035	0.007549
H	3.968947	0.766668	-0.261795
H	1.685976	2.229365	-3.441024
H	2.765124	0.828201	-3.561173
H	1.389730	0.985416	-4.652960

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	1.837287
S1	P2	2.067611
P2	O4	1.485932
P2	O3	1.593328
P2	N5	1.695699
O3	C15	1.448513
N5	C9	1.465149
N5	C11	1.363458
N6	C12	1.454633
N6	C10	1.459753
N6	C11	1.337339
N7	C19	1.302058
N7	C11	1.303471
N8	C19	1.164511
C9	C10	1.522407
C9	H20	1.090080
C9	H21	1.086098
C10	H22	1.092387
C10	H23	1.087833
C12	H24	1.088288
C12	C13	1.518192
C12	H25	1.089507
C13	H28	1.090233
C13	H26	1.089878
C13	H27	1.090091
C14	C16	1.517646
C14	H30	1.090009
C14	H29	1.088910
C15	C17	1.505340
C15	H32	1.092142
C15	H31	1.091139
C16	H34	1.092114
C16	C18	1.518253
C16	H33	1.093688
C17	H39	1.089945
C17	H38	1.089968
C17	H40	1.089773
C18	H36	1.090371
C18	H35	1.090106
C18	H37	1.090885

Solvation input


CPCM Dielectric	-0.05218476Eh
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	-1541.03453734	Eh
Nuclear Repulsion	1919.84744169	Eh
Electronic Energy	-3460.88197903	Eh
One Electron Energy	-5930.16519137	Eh
Two Electron Energy	2469.28321235	Eh
Potential Energy	-3076.98843137	Eh
Kinetic Energy	1535.95389403	Eh
Virial Ratio	2.00330781
Dispersion correction	-0.020681718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86364	-4.64865	-0.78501
y	-6.77777	2.99166	-3.78611
z	-3.28463	2.62948	-0.65515
μ [Debye]			9.96828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03453734	Eh
Final Single Point Energy	-1541.05521905
CPCM Dielectric	-0.05218476	Eh
Nuclear Repulsion	1919.84744169	Eh
Dispersion correction	-0.020681718	Eh

Report data

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