Imicyafos_CONF62_gas

Title:	Imicyafos_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383088
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_CONF62_gas
S	1.930438	0.839247	0.312715
P	1.002077	-0.725312	-0.710745
O	0.578485	-0.148992	-2.125302
O	1.750681	-1.997396	-0.724000
N	-0.500163	-1.016890	0.038602
N	-2.420187	-0.597576	1.045829
N	-1.180810	1.163476	-0.049972
N	-2.601197	3.151345	0.313702
C	-0.839353	-2.273579	0.688862
C	-2.309737	-2.045418	1.035382
C	-1.411450	-0.048556	0.338053
C	-3.686382	0.034453	1.365025
C	-4.664789	0.078232	0.201125
C	3.444536	0.002641	0.921292
C	0.743452	1.175725	-2.648753
C	3.381079	-0.299874	2.409960
C	-0.369870	1.442824	-3.631273
C	2.283832	-1.277174	2.795724
C	-1.972730	2.187871	0.172491
H	-0.688064	-3.119152	0.023305
H	-0.231725	-2.429034	1.582530
H	-2.576088	-2.461135	2.007498
H	-2.974588	-2.485064	0.284272
H	-4.111031	-0.530450	2.196810
H	-3.504594	1.038675	1.742051
H	-4.881345	-0.916827	-0.188930
H	-5.606472	0.517721	0.528272
H	-4.284696	0.693989	-0.612799
H	4.257336	0.695512	0.702917
H	3.611219	-0.900176	0.335753
H	1.721065	1.233907	-3.131807
H	0.717929	1.911523	-1.845894
H	3.262668	0.631126	2.969399
H	4.355003	-0.706836	2.698002
H	1.298820	-0.848011	2.606552
H	2.363581	-2.205625	2.229034
H	2.335529	-1.520842	3.856539
H	-1.338625	1.421025	-3.134070
H	-0.239019	2.434343	-4.064891
H	-0.374488	0.717429	-4.444071

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	1.833785
S1	P2	2.087383
P2	O4	1.476070
P2	O3	1.585101
P2	N5	1.703897
O3	C15	1.433907
N5	C9	1.455045
N5	C11	1.363006
N6	C12	1.450723
N6	C10	1.452086
N6	C11	1.349044
N7	C19	1.313778
N7	C11	1.293360
N8	C19	1.158962
C9	C10	1.527797
C9	H20	1.086668
C9	H21	1.091797
C10	H22	1.090309
C10	H23	1.095209
C12	H25	1.087960
C12	C13	1.521138
C12	H24	1.091471
C13	H27	1.089469
C13	H28	1.089082
C13	H26	1.090496
C14	C16	1.520419
C14	H29	1.090138
C14	H30	1.088907
C15	C17	1.508699
C15	H32	1.089327
C15	H31	1.091995
C16	H33	1.092591
C16	H34	1.094127
C16	C18	1.519171
C17	H39	1.090072
C17	H40	1.089431
C17	H38	1.089115
C18	H36	1.090651
C18	H37	1.089667
C18	H35	1.090970

Total SCF energy

	Value	Units
Total Energy	-1541.00872222	Eh
Nuclear Repulsion	1943.63213575	Eh
Electronic Energy	-3484.64085797	Eh
One Electron Energy	-5977.35772040	Eh
Two Electron Energy	2492.71686243	Eh
Potential Energy	-3077.02071770	Eh
Kinetic Energy	1536.01199548	Eh
Virial Ratio	2.00325305
Dispersion correction	-0.021527130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21859	5.02710	-0.19149
y	-5.10320	3.42948	-1.67372
z	5.82732	-5.16189	0.66543
μ [Debye]			4.60396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00872222	Eh
Final Single Point Energy	-1541.03024935
Nuclear Repulsion	1943.63213575	Eh
Dispersion correction	-0.021527130	Eh

Report data

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