Imicyafos_CONF597_water

Title:	Imicyafos_CONF597_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382960
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_CONF597_water
S	1.596655	0.316791	1.584864
P	0.977317	-0.552022	-0.191184
O	1.070010	0.652860	-1.223312
O	1.700105	-1.796328	-0.563260
N	-0.669659	-0.914764	-0.023624
N	-2.754932	-0.707361	0.680495
N	-1.343315	1.230601	0.464158
N	-2.770508	3.128673	1.112305
C	-1.132091	-2.292172	0.180008
C	-2.636225	-2.092751	0.240189
C	-1.636504	-0.036100	0.388314
C	-4.079878	-0.119947	0.809122
C	-4.677938	0.311035	-0.517738
C	3.313854	-0.322443	1.651711
C	0.570795	0.525032	-2.576461
C	4.253865	0.338875	0.661122
C	1.205664	1.605945	-3.410714
C	5.671476	-0.192390	0.812617
C	-2.159645	2.181536	0.819184
H	-0.833609	-2.937825	-0.639896
H	-0.740528	-2.694437	1.115437
H	-3.117050	-2.764610	0.947510
H	-3.102529	-2.223568	-0.739156
H	-4.704998	-0.879320	1.277407
H	-4.042260	0.709718	1.512051
H	-4.084950	1.090077	-0.997587
H	-4.762809	-0.527369	-1.208960
H	-5.679131	0.708715	-0.352735
H	3.293457	-1.405456	1.538339
H	3.623143	-0.112176	2.677067
H	-0.514836	0.631792	-2.556774
H	0.811866	-0.462949	-2.973032
H	4.238970	1.419433	0.815346
H	3.908850	0.163311	-0.359971
H	6.057650	-0.017460	1.817939
H	5.716566	-1.265328	0.620350
H	6.345747	0.297125	0.109857
H	0.826968	1.537887	-4.430257
H	0.964610	2.598808	-3.030701
H	2.289623	1.498339	-3.447027

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	1.833538
S1	P2	2.071898
P2	O4	1.486324
P2	O3	1.589220
P2	N5	1.694753
O3	C15	1.447953
N5	C9	1.467161
N5	C11	1.369866
N6	C12	1.455020
N6	C10	1.458515
N6	C11	1.336728
N7	C11	1.302399
N7	C19	1.302580
N8	C19	1.164535
C9	C10	1.518489
C9	H20	1.085450
C9	H21	1.090947
C10	H22	1.087608
C10	H23	1.092552
C12	H25	1.088057
C12	C13	1.517886
C12	H24	1.089364
C13	H26	1.090319
C13	H28	1.089845
C13	H27	1.089914
C14	H30	1.091433
C14	H29	1.089122
C14	C16	1.517310
C15	C17	1.505792
C15	H32	1.091554
C15	H31	1.091045
C16	H34	1.092011
C16	H33	1.091610
C16	C18	1.521451
C17	H40	1.089892
C17	H39	1.090089
C17	H38	1.089730
C18	H35	1.091056
C18	H36	1.090961
C18	H37	1.090017

Solvation input


CPCM Dielectric	-0.05172364Eh
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	-1541.03654959	Eh
Nuclear Repulsion	1902.50524531	Eh
Electronic Energy	-3443.54179490	Eh
One Electron Energy	-5895.35992514	Eh
Two Electron Energy	2451.81813024	Eh
Potential Energy	-3076.98435422	Eh
Kinetic Energy	1535.94780464	Eh
Virial Ratio	2.00331310
Dispersion correction	-0.019838433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49007	-5.28052	-0.79046
y	-4.31873	0.88306	-3.43566
z	-9.40646	8.41109	-0.99536
μ [Debye]			9.31123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03654959	Eh
Final Single Point Energy	-1541.05638802
CPCM Dielectric	-0.05172364	Eh
Nuclear Repulsion	1902.50524531	Eh
Dispersion correction	-0.019838433	Eh

Report data

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