Imicyafos_CONF468_gas

Title:	Imicyafos_CONF468_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383108
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_CONF468_gas
S	1.920177	0.931585	0.277271
P	1.022964	-0.639483	-0.754467
O	0.536804	-0.000760	-2.129702
O	1.828450	-1.877546	-0.805505
N	-0.481642	-0.969871	-0.050723
N	-2.413912	-0.656737	0.972042
N	-1.175368	1.210698	0.071865
N	-2.627543	3.142611	0.579644
C	-0.827802	-2.285067	0.469808
C	-2.304050	-2.093782	0.807568
C	-1.401699	-0.030481	0.333263
C	-3.679352	-0.065623	1.363109
C	-4.672771	0.080081	0.220405
C	3.437941	0.117354	0.905109
C	1.439859	0.635961	-3.039698
C	3.333031	-0.278773	2.369338
C	0.632550	1.210016	-4.178525
C	2.264402	-1.320815	2.656251
C	-1.982656	2.203014	0.367554
H	-0.661729	-3.063295	-0.270408
H	-0.237565	-2.524610	1.356593
H	-2.589158	-2.611651	1.723864
H	-2.952843	-2.450480	0.000218
H	-4.090319	-0.708540	2.143952
H	-3.498402	0.900734	1.829078
H	-4.887320	-0.875238	-0.260114
H	-5.613375	0.478309	0.599741
H	-4.306989	0.773890	-0.535233
H	4.229901	0.853165	0.762198
H	3.665788	-0.741416	0.275771
H	2.166368	-0.094635	-3.404853
H	1.988945	1.425174	-2.519643
H	3.155973	0.611134	2.977838
H	4.312011	-0.664473	2.669453
H	2.396827	-2.206854	2.034791
H	2.295264	-1.630046	3.700718
H	1.268400	-0.918057	2.465419
H	1.298880	1.706731	-4.883704
H	0.092423	0.431994	-4.716879
H	-0.086030	1.945172	-3.817955

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	1.833238
S1	P2	2.082722
P2	O4	1.477908
P2	O3	1.592354
P2	N5	1.693591
O3	C15	1.431438
N5	C9	1.456200
N5	C11	1.369819
N6	C12	1.450409
N6	C10	1.450593
N6	C11	1.350855
N7	C11	1.288441
N7	C19	1.312950
N8	C19	1.159182
C9	C10	1.526427
C9	H20	1.086802
C9	H21	1.091855
C10	H22	1.090446
C10	H23	1.095436
C12	H25	1.087987
C12	C13	1.521145
C12	H24	1.091766
C13	H28	1.089108
C13	H27	1.089595
C13	H26	1.090671
C14	H29	1.090432
C14	C16	1.520490
C14	H30	1.088791
C15	H31	1.093126
C15	H32	1.093074
C15	C17	1.509375
C16	H34	1.094183
C16	C18	1.519914
C16	H33	1.092500
C17	H39	1.089440
C17	H38	1.089954
C17	H40	1.089414
C18	H36	1.089719
C18	H37	1.091169
C18	H35	1.090327

Total SCF energy

	Value	Units
Total Energy	-1541.01064033	Eh
Nuclear Repulsion	1929.85400758	Eh
Electronic Energy	-3470.86464791	Eh
One Electron Energy	-5949.93046855	Eh
Two Electron Energy	2479.06582064	Eh
Potential Energy	-3077.02791380	Eh
Kinetic Energy	1536.01727346	Eh
Virial Ratio	2.00325085
Dispersion correction	-0.020670751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28036	2.41071	0.13035
y	-7.43614	5.39183	-2.04430
z	3.24584	-3.05491	0.19093
μ [Debye]			5.22933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01064033	Eh
Final Single Point Energy	-1541.03131108
Nuclear Repulsion	1929.85400758	Eh
Dispersion correction	-0.020670751	Eh

Report data

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