Imicyafos_CONF380_gas

Title:	Imicyafos_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383115
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_CONF380_gas
S	2.179723	0.941304	0.411924
P	1.387011	-0.440460	-0.908757
O	1.129892	0.485491	-2.172093
O	2.164815	-1.682506	-1.097460
N	-0.170217	-0.894524	-0.353560
N	-2.057585	-0.704191	0.792942
N	-0.943691	1.249520	-0.078705
N	-2.439320	3.092608	0.603151
C	-0.429556	-2.231896	0.164818
C	-1.899328	-2.125096	0.553243
C	-1.103423	-0.010661	0.132300
C	-3.332749	-0.181333	1.246033
C	-4.359937	-0.013377	0.136667
C	3.419578	-0.123697	1.238425
C	0.516524	-0.029776	-3.362767
C	2.853905	-1.150689	2.206336
C	-0.902145	0.469199	-3.510318
C	1.961829	-0.572246	3.293057
C	-1.769815	2.192470	0.311461
H	-0.240612	-2.994882	-0.585182
H	0.194926	-2.446342	1.035960
H	-2.135789	-2.700372	1.448677
H	-2.556903	-2.467615	-0.253798
H	-3.699940	-0.878383	2.001526
H	-3.174178	0.765415	1.758005
H	-4.551110	-0.949305	-0.389509
H	-5.304764	0.327680	0.558577
H	-4.041383	0.734711	-0.588096
H	4.045308	0.597297	1.768934
H	4.038489	-0.599423	0.480307
H	0.555078	-1.122394	-3.378121
H	1.135021	0.322199	-4.188360
H	3.706952	-1.659747	2.664817
H	2.325437	-1.920817	1.641067
H	1.070588	-0.102012	2.877126
H	1.637516	-1.350721	3.983651
H	2.485773	0.185941	3.877029
H	-1.563227	0.046262	-2.755838
H	-0.948372	1.554014	-3.431595
H	-1.285429	0.182699	-4.490311

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	1.831549
S1	P2	2.069266
P2	O3	1.587297
P2	O4	1.477588
P2	N5	1.714461
O3	C15	1.435070
N5	C11	1.374099
N5	C9	1.457579
N6	C10	1.449645
N6	C12	1.450764
N6	C11	1.351983
N7	C19	1.312960
N7	C11	1.287670
N8	C19	1.159124
C9	H20	1.086438
C9	C10	1.523978
C9	H21	1.093093
C10	H22	1.090256
C10	H23	1.095919
C12	H24	1.091548
C12	C13	1.521189
C12	H25	1.087930
C13	H26	1.090582
C13	H27	1.089507
C13	H28	1.089217
C14	H29	1.092158
C14	C16	1.520378
C14	H30	1.088168
C15	H32	1.089967
C15	H31	1.093406
C15	C17	1.511082
C16	C18	1.520315
C16	H33	1.094091
C16	H34	1.091744
C17	H38	1.088644
C17	H39	1.088650
C17	H40	1.090585
C18	H37	1.091049
C18	H35	1.090151
C18	H36	1.090010

Total SCF energy

	Value	Units
Total Energy	-1541.00771471	Eh
Nuclear Repulsion	1958.67576461	Eh
Electronic Energy	-3499.68347932	Eh
One Electron Energy	-6007.29662332	Eh
Two Electron Energy	2507.61314400	Eh
Potential Energy	-3077.02386825	Eh
Kinetic Energy	1536.01615354	Eh
Virial Ratio	2.00324968
Dispersion correction	-0.022743391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.19100	9.71513	-0.47587
y	-11.72311	9.15206	-2.57105
z	5.82603	-5.66705	0.15898
μ [Debye]			6.65836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00771471	Eh
Final Single Point Energy	-1541.0304581
Nuclear Repulsion	1958.67576461	Eh
Dispersion correction	-0.022743391	Eh

Report data

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