Imicyafos_CONF446_water

Title:	Imicyafos_CONF446_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382981
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_CONF446_water
S	1.893018	0.938534	0.304554
P	1.073267	-0.529304	-0.910068
O	0.746322	0.249149	-2.261201
O	1.893640	-1.762547	-1.023526
N	-0.470935	-0.934491	-0.370316
N	-2.465850	-0.731532	0.557653
N	-1.286478	1.209439	-0.240977
N	-2.717429	3.123647	0.342679
C	-0.896370	-2.315167	-0.125521
C	-2.072759	-2.112524	0.816797
C	-1.449990	-0.058217	0.003705
C	-3.509628	-0.136498	1.377988
C	-3.023282	0.296218	2.750416
C	3.032874	-0.022651	1.373644
C	1.807978	0.781107	-3.088004
C	2.456825	-0.346541	2.739540
C	1.232459	1.104101	-4.441735
C	1.208140	-1.212026	2.708825
C	-2.095350	2.168920	0.103235
H	-1.199221	-2.783762	-1.062180
H	-0.107047	-2.909418	0.325283
H	-1.783082	-2.236827	1.863978
H	-2.893774	-2.793920	0.602332
H	-3.964466	0.693824	0.840705
H	-4.289830	-0.891144	1.475718
H	-3.856575	0.710720	3.317458
H	-2.622902	-0.544729	3.317235
H	-2.249327	1.062539	2.688495
H	3.912468	0.613998	1.469249
H	3.343444	-0.920181	0.841228
H	2.611854	0.047790	-3.174907
H	2.213268	1.675425	-2.612072
H	2.254725	0.580406	3.280502
H	3.247489	-0.859391	3.294653
H	0.947510	-1.547505	3.712570
H	0.348488	-0.662173	2.321353
H	1.352075	-2.100336	2.090301
H	0.844558	0.213975	-4.936299
H	0.435111	1.844121	-4.372841
H	2.019733	1.519700	-5.070345

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	1.834694
S1	P2	2.074089
P2	O4	1.485521
P2	O3	1.593249
P2	N5	1.685250
O3	C15	1.446961
N5	C9	1.465328
N5	C11	1.366125
N6	C10	1.459046
N6	C11	1.338724
N6	C12	1.454815
N7	C11	1.301367
N7	C19	1.301292
N8	C19	1.164397
C9	H21	1.085997
C9	H20	1.090243
C9	C10	1.520828
C10	H23	1.088284
C10	H22	1.093596
C12	H24	1.088570
C12	C13	1.518991
C12	H25	1.089843
C13	H27	1.090312
C13	H28	1.090912
C13	H26	1.089828
C14	H30	1.088798
C14	C16	1.517369
C14	H29	1.090022
C15	H31	1.091569
C15	H32	1.091135
C15	C17	1.506033
C16	H34	1.093762
C16	C18	1.519612
C16	H33	1.092115
C17	H39	1.090018
C17	H38	1.089672
C17	H40	1.089804
C18	H37	1.091963
C18	H35	1.089944
C18	H36	1.091547

Solvation input


CPCM Dielectric	-0.04977251Eh
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	-1541.03528343	Eh
Nuclear Repulsion	1946.99765469	Eh
Electronic Energy	-3488.03293812	Eh
One Electron Energy	-5984.20213060	Eh
Two Electron Energy	2496.16919248	Eh
Potential Energy	-3076.98623445	Eh
Kinetic Energy	1535.95095102	Eh
Virial Ratio	2.00331022
Dispersion correction	-0.022128878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46944	0.86385	0.39441
y	-7.97883	4.69931	-3.27952
z	10.70721	-9.52344	1.18377
μ [Debye]			8.91881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03528343	Eh
Final Single Point Energy	-1541.05741231
CPCM Dielectric	-0.04977251	Eh
Nuclear Repulsion	1946.99765469	Eh
Dispersion correction	-0.022128878	Eh

Report data

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