Imicyafos_CONF13_gas

Title:	Imicyafos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383135
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_CONF13_gas
S	1.443220	0.466454	1.233616
P	0.896107	-0.829954	-0.311599
O	0.934539	-0.045785	-1.688740
O	1.612520	-2.119337	-0.312440
N	-0.761382	-1.134138	-0.055178
N	-2.847243	-0.744825	0.559247
N	-1.356045	1.073224	0.009381
N	-2.782417	3.073994	0.262879
C	-1.252125	-2.427765	0.397453
C	-2.758948	-2.185577	0.400450
C	-1.696270	-0.164449	0.166074
C	-4.138560	-0.095563	0.680938
C	-4.850504	0.113027	-0.646823
C	3.128717	-0.164992	1.557187
C	1.168584	1.345940	-1.937135
C	4.153970	0.268898	0.524633
C	0.247536	1.810260	-3.038249
C	5.563197	-0.138205	0.931265
C	-2.158462	2.102442	0.161365
H	-0.949966	-3.225472	-0.275041
H	-0.879476	-2.659166	1.398288
H	-3.261308	-2.697404	1.221539
H	-3.222391	-2.508072	-0.537933
H	-4.739407	-0.725417	1.339347
H	-4.017705	0.854408	1.197334
H	-4.296766	0.795578	-1.290103
H	-4.999573	-0.824822	-1.182846
H	-5.831300	0.554456	-0.473503
H	3.091059	-1.249272	1.652407
H	3.372218	0.245735	2.539484
H	2.215341	1.456799	-2.229177
H	1.008568	1.928134	-1.030354
H	4.099635	1.351818	0.392970
H	3.906780	-0.180337	-0.440027
H	6.291357	0.168715	0.180982
H	5.852880	0.322042	1.877267
H	5.646997	-1.219265	1.047926
H	0.448025	2.858831	-3.258968
H	0.395006	1.239487	-3.954539
H	-0.794810	1.725989	-2.735279

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	1.828749
S1	P2	2.089903
P2	O4	1.475045
P2	O3	1.585218
P2	N5	1.704567
O3	C15	1.432960
N5	C11	1.365015
N5	C9	1.455738
N6	C11	1.347650
N6	C10	1.452163
N6	C12	1.450465
N7	C11	1.293113
N7	C19	1.313873
N8	C19	1.159111
C9	C10	1.526165
C9	H20	1.086225
C9	H21	1.092742
C10	H22	1.090192
C10	H23	1.095146
C12	H25	1.087987
C12	C13	1.520961
C12	H24	1.091437
C13	H26	1.089179
C13	H28	1.089431
C13	H27	1.090460
C14	H30	1.092198
C14	H29	1.089104
C14	C16	1.518411
C15	C17	1.508766
C15	H32	1.089407
C15	H31	1.092373
C16	H33	1.092247
C16	C18	1.522171
C16	H34	1.092467
C17	H38	1.090144
C17	H39	1.089549
C17	H40	1.088750
C18	H35	1.089652
C18	H37	1.090561
C18	H36	1.091175

Total SCF energy

	Value	Units
Total Energy	-1541.01032115	Eh
Nuclear Repulsion	1917.73062154	Eh
Electronic Energy	-3458.74094269	Eh
One Electron Energy	-5925.55049371	Eh
Two Electron Energy	2466.80955102	Eh
Potential Energy	-3077.02091642	Eh
Kinetic Energy	1536.01059526	Eh
Virial Ratio	2.00325501
Dispersion correction	-0.020698753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61294	-3.88572	-0.27279
y	-0.35883	-1.20361	-1.56244
z	-3.72160	3.91392	0.19233
μ [Debye]			4.06101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01032115	Eh
Final Single Point Energy	-1541.0310199
Nuclear Repulsion	1917.73062154	Eh
Dispersion correction	-0.020698753	Eh

Report data

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