Imicyafos_CONF394_gas

Title:	Imicyafos_CONF394_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383113
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_CONF394_gas
S	1.459295	0.770197	1.083886
P	0.793890	-0.505558	-0.427381
O	0.512694	0.403382	-1.703902
O	1.622575	-1.717352	-0.592969
N	-0.796699	-0.944514	-0.048954
N	-2.864418	-0.778249	0.711505
N	-1.512111	1.192067	0.363853
N	-3.034631	3.032987	0.990637
C	-1.189834	-2.318141	0.226156
C	-2.704436	-2.172227	0.340686
C	-1.770665	-0.070464	0.354783
C	-4.191402	-0.234732	0.932973
C	-4.928789	0.115362	-0.350661
C	3.045132	-0.040709	1.504367
C	1.488611	1.283030	-2.266700
C	4.183039	0.307878	0.561615
C	2.404681	0.561579	-3.230063
C	5.501604	-0.294868	1.027463
C	-2.359782	2.133520	0.709306
H	-0.888146	-2.988594	-0.573882
H	-0.747591	-2.674258	1.159456
H	-3.127830	-2.827089	1.102608
H	-3.202858	-2.388857	-0.610345
H	-4.743707	-0.988419	1.497135
H	-4.122334	0.638127	1.578646
H	-4.424297	0.915854	-0.890044
H	-5.022707	-0.744467	-1.014686
H	-5.933817	0.464380	-0.115975
H	2.894515	-1.117663	1.561526
H	3.258766	0.315503	2.514464
H	2.057392	1.768871	-1.468899
H	0.918833	2.059356	-2.776131
H	4.272824	1.393938	0.486310
H	3.946322	-0.062019	-0.437784
H	5.445558	-1.383155	1.071692
H	6.312944	-0.034997	0.348021
H	5.777108	0.064305	2.020196
H	2.994488	-0.206148	-2.730077
H	1.840544	0.085227	-4.030973
H	3.093669	1.275314	-3.682737

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	2.086682
S1	C14	1.830096
P2	O4	1.477357
P2	N5	1.692886
P2	O3	1.592090
O3	C15	1.429313
N5	C9	1.455023
N5	C11	1.369517
N6	C12	1.450981
N6	C10	1.451301
N6	C11	1.350743
N7	C11	1.288766
N7	C19	1.313095
N8	C19	1.159142
C9	C10	1.525918
C9	H20	1.086547
C9	H21	1.092450
C10	H22	1.090244
C10	H23	1.095360
C12	H25	1.087909
C12	C13	1.521191
C12	H24	1.091496
C13	H26	1.089144
C13	H28	1.089483
C13	H27	1.090438
C14	H29	1.088936
C14	C16	1.518264
C14	H30	1.092164
C15	H31	1.093636
C15	C17	1.512529
C15	H32	1.089426
C16	H33	1.092364
C16	C18	1.522804
C16	H34	1.091630
C17	H39	1.089320
C17	H40	1.090429
C17	H38	1.089616
C18	H35	1.090626
C18	H37	1.091067
C18	H36	1.089700

Total SCF energy

	Value	Units
Total Energy	-1541.01071369	Eh
Nuclear Repulsion	1906.40496664	Eh
Electronic Energy	-3447.41568033	Eh
One Electron Energy	-5903.00752250	Eh
Two Electron Energy	2455.59184218	Eh
Potential Energy	-3077.03349956	Eh
Kinetic Energy	1536.02278587	Eh
Virial Ratio	2.00324730
Dispersion correction	-0.020099671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.48938	-9.24014	0.24924
y	-6.09638	4.07764	-2.01875
z	-4.70808	4.39093	-0.31715
μ [Debye]			5.23267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01071369	Eh
Final Single Point Energy	-1541.03081336
Nuclear Repulsion	1906.40496664	Eh
Dispersion correction	-0.020099671	Eh

Report data

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