Imicyafos_CONF459_water

Title:	Imicyafos_CONF459_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382979
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_CONF459_water
S	1.526677	-0.137712	1.553524
P	0.887788	-0.744452	-0.315161
O	1.097134	0.543032	-1.225847
O	1.499344	-2.002422	-0.817824
N	-0.787570	-0.971030	-0.172735
N	-2.824839	-0.652137	0.632307
N	-1.269418	1.176845	0.504832
N	-2.477250	3.092130	1.468733
C	-1.357237	-2.318531	-0.042903
C	-2.836972	-2.003741	0.084237
C	-1.664502	-0.053321	0.347022
C	-4.088388	0.038275	0.844222
C	-4.656487	0.658408	-0.418972
C	3.282210	-0.669751	1.471061
C	0.898425	0.469843	-2.660585
C	4.150934	0.107124	0.498128
C	2.203039	0.230512	-3.376236
C	4.142759	1.610104	0.711655
C	-1.973567	2.142192	1.021896
H	-1.136046	-2.930598	-0.911474
H	-0.974084	-2.811317	0.852239
H	-3.351323	-2.688073	0.755046
H	-3.341628	-2.017695	-0.884717
H	-4.776885	-0.705686	1.242364
H	-3.969271	0.783206	1.628053
H	-4.824481	-0.091567	-1.191900
H	-5.615702	1.124297	-0.194407
H	-4.002503	1.428595	-0.828579
H	3.312953	-1.739787	1.273712
H	3.628073	-0.519899	2.495251
H	0.467846	1.430129	-2.938545
H	0.166844	-0.301315	-2.909425
H	3.870246	-0.129674	-0.530268
H	5.167127	-0.276126	0.623604
H	4.875944	2.093612	0.065898
H	3.169630	2.045990	0.486013
H	4.390422	1.865715	1.743176
H	2.622852	-0.746150	-3.138479
H	2.028009	0.265089	-4.451929
H	2.937777	0.997791	-3.132978

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	1.836236
S1	P2	2.065986
P2	O4	1.486324
P2	O3	1.590846
P2	N5	1.696599
O3	C15	1.450281
N5	C9	1.468719
N5	C11	1.371622
N6	C10	1.458548
N6	C12	1.455381
N6	C11	1.336544
N7	C19	1.301951
N7	C11	1.301654
N8	C19	1.164363
C9	C10	1.518181
C9	H20	1.085342
C9	H21	1.091294
C10	H22	1.087590
C10	H23	1.092586
C12	H25	1.087889
C12	C13	1.517551
C12	H24	1.089047
C13	H26	1.090001
C13	H28	1.090257
C13	H27	1.089759
C14	C16	1.518162
C14	H29	1.088517
C14	H30	1.091349
C15	H31	1.088489
C15	C17	1.507134
C15	H32	1.091704
C16	C18	1.518094
C16	H34	1.093285
C16	H33	1.091997
C17	H40	1.089831
C17	H39	1.090388
C17	H38	1.089330
C18	H37	1.091196
C18	H36	1.089904
C18	H35	1.090111

Solvation input


CPCM Dielectric	-0.05163868Eh
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	-1541.03513872	Eh
Nuclear Repulsion	1925.75621634	Eh
Electronic Energy	-3466.79135506	Eh
One Electron Energy	-5942.08653493	Eh
Two Electron Energy	2475.29517988	Eh
Potential Energy	-3076.99283041	Eh
Kinetic Energy	1535.95769169	Eh
Virial Ratio	2.00330572
Dispersion correction	-0.020962961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71883	-4.50277	-0.78394
y	-1.20362	-2.02192	-3.22554
z	-9.92552	8.55144	-1.37408
μ [Debye]			9.13166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03513872	Eh
Final Single Point Energy	-1541.05610168
CPCM Dielectric	-0.05163868	Eh
Nuclear Repulsion	1925.75621634	Eh
Dispersion correction	-0.020962961	Eh

Report data

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