Imicyafos_CONF604_gas

Title:	Imicyafos_CONF604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383092
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_CONF604_gas
S	1.631839	0.747303	1.249773
P	1.051677	-0.338467	-0.416410
O	0.978857	0.785625	-1.537274
O	1.837306	-1.557499	-0.700623
N	-0.575540	-0.806918	-0.175073
N	-2.653396	-0.695639	0.582996
N	-1.357381	1.310149	0.236137
N	-2.932783	3.103151	0.871570
C	-0.933251	-2.185349	0.131325
C	-2.451388	-2.084787	0.216330
C	-1.575832	0.040230	0.231231
C	-3.999470	-0.185526	0.770896
C	-4.710959	0.151508	-0.530837
C	3.169006	-0.157196	1.667754
C	0.417656	0.512226	-2.826100
C	4.358085	0.234708	0.809141
C	0.370059	1.805834	-3.601110
C	5.631276	-0.462350	1.270073
C	-2.231849	2.224882	0.587484
H	-0.592224	-2.868565	-0.641080
H	-0.501128	-2.499665	1.084768
H	-2.871965	-2.751321	0.969389
H	-2.925614	-2.314038	-0.744444
H	-4.547828	-0.955291	1.316648
H	-3.970126	0.685790	1.421625
H	-4.764378	-0.707010	-1.201255
H	-5.731013	0.472334	-0.322494
H	-4.215016	0.969022	-1.052591
H	2.982342	-1.229226	1.622877
H	3.342789	0.101733	2.714417
H	-0.588484	0.098667	-2.714246
H	1.030776	-0.232622	-3.339722
H	4.487681	1.318316	0.842710
H	4.151821	-0.026719	-0.229698
H	5.879273	-0.205999	2.301400
H	5.533712	-1.547173	1.211730
H	6.479227	-0.175694	0.648634
H	1.366490	2.225892	-3.731688
H	-0.051628	1.624935	-4.589816
H	-0.251662	2.542054	-3.093937

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	1.831859
S1	P2	2.071630
P2	O4	1.477846
P2	O3	1.589095
P2	N5	1.710417
O3	C15	1.432050
N5	C9	1.456677
N5	C11	1.372344
N6	C12	1.451701
N6	C10	1.450856
N6	C11	1.351438
N7	C11	1.288580
N7	C19	1.313345
N8	C19	1.159038
C9	C10	1.523837
C9	H20	1.086137
C9	H21	1.092968
C10	H22	1.090069
C10	H23	1.095688
C12	H25	1.087888
C12	C13	1.521288
C12	H24	1.091366
C13	H28	1.089273
C13	H27	1.089425
C13	H26	1.090581
C14	H29	1.089085
C14	C16	1.518128
C14	H30	1.092130
C15	C17	1.508750
C15	H32	1.092942
C15	H31	1.093554
C16	H34	1.090906
C16	H33	1.091846
C16	C18	1.522946
C17	H40	1.088936
C17	H39	1.089993
C17	H38	1.089208
C18	H36	1.090763
C18	H35	1.091262
C18	H37	1.089669

Total SCF energy

	Value	Units
Total Energy	-1541.01066355	Eh
Nuclear Repulsion	1904.10692993	Eh
Electronic Energy	-3445.11759348	Eh
One Electron Energy	-5898.32541402	Eh
Two Electron Energy	2453.20782054	Eh
Potential Energy	-3077.02663138	Eh
Kinetic Energy	1536.01596783	Eh
Virial Ratio	2.00325172
Dispersion correction	-0.019831511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65979	-2.98160	-0.32181
y	-7.02289	4.63483	-2.38806
z	-6.11354	5.60267	-0.51088
μ [Debye]			6.26097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01066355	Eh
Final Single Point Energy	-1541.03049506
Nuclear Repulsion	1904.10692993	Eh
Dispersion correction	-0.019831511	Eh

Report data

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