Imicyafos_CONF367_water

Title:	Imicyafos_CONF367_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382992
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_CONF367_water
S	1.458723	0.413779	1.164365
P	0.750409	-0.627374	-0.494164
O	0.614546	0.412014	-1.691420
O	1.499981	-1.878796	-0.778036
N	-0.882296	-0.975861	-0.216078
N	-2.866881	-0.728847	0.728039
N	-1.444238	1.176966	0.349940
N	-2.679602	3.083423	1.297396
C	-1.347913	-2.345109	0.030542
C	-2.831523	-2.111865	0.263800
C	-1.775311	-0.082024	0.308742
C	-4.152080	-0.104854	1.005564
C	-4.865532	0.388612	-0.240005
C	3.022138	-0.482518	1.503461
C	1.732227	1.182460	-2.179300
C	4.183340	-0.068701	0.619294
C	2.605589	0.389076	-3.118455
C	4.568719	1.393669	0.757463
C	-2.161517	2.135165	0.863381
H	-1.158538	-2.990337	-0.821626
H	-0.864366	-2.764344	0.913845
H	-3.243556	-2.781463	1.015376
H	-3.410930	-2.219409	-0.656041
H	-4.753255	-0.859267	1.511695
H	-4.017062	0.699667	1.725682
H	-5.827931	0.817335	0.038965
H	-4.296913	1.160300	-0.759556
H	-5.054608	-0.424952	-0.940425
H	2.834506	-1.553321	1.456873
H	3.229021	-0.239187	2.547597
H	2.308349	1.571601	-1.336001
H	1.284962	2.032735	-2.690919
H	3.959908	-0.305617	-0.423465
H	5.033224	-0.697855	0.898456
H	5.431006	1.628787	0.133382
H	3.757173	2.057489	0.456039
H	4.829638	1.637015	1.788940
H	2.028617	-0.025722	-3.944967
H	3.360870	1.053047	-3.539521
H	3.125462	-0.423967	-2.612942

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	P2	2.082409
S1	C14	1.833740
P2	O4	1.486102
P2	N5	1.692484
P2	O3	1.591291
O3	C15	1.442506
N5	C9	1.467127
N5	C11	1.368158
N6	C12	1.455378
N6	C10	1.459283
N6	C11	1.336306
N7	C11	1.302445
N7	C19	1.302404
N8	C19	1.164463
C9	C10	1.519839
C9	H20	1.085529
C9	H21	1.090779
C10	H22	1.087658
C10	H23	1.092422
C12	H25	1.088142
C12	C13	1.517882
C12	H24	1.089366
C13	H27	1.090304
C13	H26	1.089881
C13	H28	1.090057
C14	C16	1.517032
C14	H30	1.091893
C14	H29	1.088115
C15	C17	1.508056
C15	H31	1.092932
C15	H32	1.088470
C16	H34	1.093649
C16	H33	1.092427
C16	C18	1.518596
C17	H39	1.090231
C17	H40	1.089427
C17	H38	1.089989
C18	H35	1.090090
C18	H37	1.091440
C18	H36	1.090926

Solvation input


CPCM Dielectric	-0.04976928Eh
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	-1541.03516775	Eh
Nuclear Repulsion	1921.27491199	Eh
Electronic Energy	-3462.31007975	Eh
One Electron Energy	-5933.03562600	Eh
Two Electron Energy	2470.72554625	Eh
Potential Energy	-3076.99476817	Eh
Kinetic Energy	1535.95960042	Eh
Virial Ratio	2.00330449
Dispersion correction	-0.020850490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92594	-7.90143	0.02451
y	-2.35999	-0.64944	-3.00943
z	-4.85644	4.45795	-0.39849
μ [Debye]			7.71639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03516775	Eh
Final Single Point Energy	-1541.05601824
CPCM Dielectric	-0.04976928	Eh
Nuclear Repulsion	1921.27491199	Eh
Dispersion correction	-0.020850490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License