Imicyafos_CONF602_gas

Title:	Imicyafos_CONF602_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383093
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_CONF602_gas
S	1.623637	0.712381	1.278174
P	1.060831	-0.371150	-0.394931
O	1.015126	0.747351	-1.521695
O	1.839745	-1.597866	-0.662510
N	-0.574066	-0.822628	-0.174420
N	-2.660593	-0.690353	0.554604
N	-1.344508	1.303155	0.216224
N	-2.915763	3.113842	0.809074
C	-0.947247	-2.197204	0.131722
C	-2.465699	-2.083944	0.201934
C	-1.572951	0.034820	0.214037
C	-4.003215	-0.169893	0.737211
C	-4.711069	0.163821	-0.567310
C	3.176028	-0.169286	1.685873
C	0.478918	0.474048	-2.821722
C	4.351488	0.235138	0.814213
C	0.074563	1.785641	-3.448702
C	5.636417	-0.450934	1.258078
C	-2.217232	2.227616	0.545580
H	-0.604911	-2.884873	-0.636413
H	-0.526236	-2.513812	1.089531
H	-2.897809	-2.740444	0.957559
H	-2.933855	-2.318568	-0.760641
H	-4.557564	-0.932554	1.286919
H	-3.968797	0.705223	1.382551
H	-5.728449	0.494716	-0.361521
H	-4.208010	0.973483	-1.094430
H	-4.771422	-0.698936	-1.231679
H	3.002420	-1.243738	1.645625
H	3.356840	0.095063	2.729998
H	-0.384716	-0.193173	-2.745555
H	1.239401	-0.034906	-3.417972
H	4.470966	1.319892	0.847938
H	4.136458	-0.026353	-0.222917
H	5.548086	-1.536368	1.196562
H	6.474557	-0.154052	0.628170
H	5.893549	-0.196054	2.287535
H	-0.691193	2.281479	-2.854055
H	0.926138	2.458324	-3.541528
H	-0.325321	1.608793	-4.447238

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	1.831249
S1	P2	2.071249
P2	O4	1.477544
P2	O3	1.588311
P2	N5	1.710364
O3	C15	1.432579
N5	C9	1.456862
N5	C11	1.372548
N6	C12	1.451502
N6	C10	1.450674
N6	C11	1.350862
N7	C11	1.288745
N7	C19	1.313298
N8	C19	1.158780
C9	C10	1.524288
C9	H20	1.086331
C9	H21	1.093110
C10	H22	1.090266
C10	H23	1.095796
C12	H25	1.087877
C12	C13	1.521249
C12	H24	1.091391
C13	H27	1.089255
C13	H26	1.089451
C13	H28	1.090586
C14	H29	1.089131
C14	C16	1.518241
C14	H30	1.092140
C15	H31	1.094006
C15	C17	1.508934
C15	H32	1.092192
C16	H34	1.090988
C16	H33	1.091835
C16	C18	1.522745
C17	H40	1.090072
C17	H39	1.089174
C17	H38	1.088964
C18	H35	1.090758
C18	H37	1.091266
C18	H36	1.089680

Total SCF energy

	Value	Units
Total Energy	-1541.01041136	Eh
Nuclear Repulsion	1907.34925872	Eh
Electronic Energy	-3448.35967009	Eh
One Electron Energy	-5904.80848368	Eh
Two Electron Energy	2456.44881359	Eh
Potential Energy	-3077.02925219	Eh
Kinetic Energy	1536.01884083	Eh
Virial Ratio	2.00324968
Dispersion correction	-0.020066796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07841	-2.42749	-0.34908
y	-6.79987	4.42244	-2.37743
z	-5.97466	5.48498	-0.48968
μ [Debye]			6.23327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.01041136	Eh
Final Single Point Energy	-1541.03047816
Nuclear Repulsion	1907.34925872	Eh
Dispersion correction	-0.020066796	Eh

Report data

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