Imicyafos_CONF159_gas

Title:	Imicyafos_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383133
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_CONF159_gas
S	1.764710	0.999329	0.465151
P	0.994645	-0.423980	-0.846445
O	0.596601	0.387023	-2.148171
O	1.828382	-1.634698	-0.987671
N	-0.548697	-0.880916	-0.293318
N	-2.508308	-0.933014	0.731568
N	-1.780013	1.160643	0.172017
N	-0.499761	2.971743	-0.902711
C	-0.886308	-2.300883	-0.163080
C	-1.997259	-2.274378	0.877718
C	-1.587558	-0.112543	0.177348
C	-3.609984	-0.435849	1.522737
C	-3.222418	-0.106889	2.957282
C	2.989597	-0.006787	1.384955
C	1.484369	1.286020	-2.836519
C	2.511483	-0.428939	2.764112
C	0.740914	1.867735	-4.011748
C	1.310708	-1.359465	2.748618
C	-1.052662	2.073607	-0.420655
H	-1.240000	-2.690670	-1.119717
H	-0.025467	-2.885158	0.147168
H	-1.611492	-2.453437	1.888537
H	-2.770010	-3.016418	0.674054
H	-4.001262	0.451320	1.027439
H	-4.397270	-1.191950	1.499337
H	-2.462338	0.673130	2.980818
H	-4.090477	0.255497	3.507571
H	-2.839595	-0.979232	3.488505
H	3.865639	0.637313	1.466608
H	3.269319	-0.864029	0.773944
H	2.371266	0.734843	-3.159260
H	1.793620	2.078061	-2.153901
H	2.287176	0.456015	3.363698
H	3.353326	-0.925391	3.255870
H	1.085204	-1.720727	3.751790
H	0.423265	-0.844411	2.379158
H	1.492267	-2.227108	2.112100
H	0.407107	1.093039	-4.701560
H	-0.119498	2.441298	-3.672063
H	1.402514	2.541231	-4.556651

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	1.832664
S1	P2	2.083049
P2	O4	1.476787
P2	O3	1.584505
P2	N5	1.701953
O3	C15	1.438802
N5	C9	1.465350
N5	C11	1.375193
N6	C12	1.444580
N6	C10	1.442840
N6	C11	1.352077
N7	C11	1.287661
N7	C19	1.309123
N8	C19	1.159623
C9	H21	1.085670
C9	H20	1.091873
C9	C10	1.522555
C10	H22	1.096646
C10	H23	1.090526
C12	C13	1.521953
C12	H24	1.088801
C12	H25	1.091813
C13	H26	1.089360
C13	H27	1.089802
C13	H28	1.090749
C14	H29	1.090404
C14	H30	1.089239
C14	C16	1.519500
C15	H32	1.090382
C15	H31	1.092952
C15	C17	1.507409
C16	H34	1.094070
C16	C18	1.519204
C16	H33	1.092227
C17	H38	1.089689
C17	H40	1.090060
C17	H39	1.088425
C18	H36	1.090567
C18	H35	1.089824
C18	H37	1.091294

Total SCF energy

	Value	Units
Total Energy	-1541.01030904	Eh
Nuclear Repulsion	1973.02097907	Eh
Electronic Energy	-3514.03128811	Eh
One Electron Energy	-6036.46657144	Eh
Two Electron Energy	2522.43528333	Eh
Potential Energy	-3077.02828823	Eh
Kinetic Energy	1536.01797918	Eh
Virial Ratio	2.00325018
Dispersion correction	-0.022627953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23113	2.67417	-0.55697
y	-7.65233	5.74418	-1.90815
z	12.38034	-11.19117	1.18917
μ [Debye]			5.88763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01030904	Eh
Final Single Point Energy	-1541.032937
Nuclear Repulsion	1973.02097907	Eh
Dispersion correction	-0.022627953	Eh

Report data

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