Imicyafos_CONF18_gas

Title:	Imicyafos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383131
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_CONF18_gas
S	1.620429	1.142037	0.365783
P	0.839791	-0.311859	-0.907383
O	0.346165	0.483545	-2.184862
O	1.709681	-1.490799	-1.096847
N	-0.650021	-0.844654	-0.278071
N	-2.586184	-1.009275	0.780309
N	-1.978849	1.123997	0.231808
N	-0.800095	3.020900	-0.809711
C	-0.902604	-2.282264	-0.142472
C	-1.999741	-2.320449	0.912719
C	-1.719081	-0.136638	0.218871
C	-3.697112	-0.575305	1.595669
C	-3.301066	-0.234185	3.025074
C	2.954068	0.197225	1.194963
C	1.105999	1.491046	-2.874840
C	2.580905	-0.283477	2.587352
C	2.433519	0.981765	-3.387354
C	1.460557	-1.309168	2.611718
C	-1.304347	2.083751	-0.348708
H	-1.242770	-2.694736	-1.094283
H	-0.005556	-2.814023	0.159132
H	-1.590684	-2.481332	1.917474
H	-2.732548	-3.103791	0.716291
H	-4.143687	0.292947	1.113783
H	-4.443901	-1.371582	1.581460
H	-2.580764	0.582916	3.040357
H	-4.176497	0.081966	3.592005
H	-2.866127	-1.088605	3.545217
H	3.788972	0.896896	1.245678
H	3.255348	-0.626685	0.549142
H	1.227144	2.353195	-2.219001
H	0.461697	1.798350	-3.696641
H	2.315310	0.571963	3.212434
H	3.482938	-0.716668	3.029686
H	0.519034	-0.866018	2.285031
H	1.684657	-2.153215	1.957596
H	1.307840	-1.695157	3.619278
H	3.123119	0.745803	-2.577089
H	2.314247	0.092453	-4.004689
H	2.897789	1.757782	-3.996753

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	1.832704
S1	P2	2.084265
P2	O4	1.477330
P2	O3	1.583757
P2	N5	1.702775
O3	C15	1.438220
N5	C9	1.465915
N5	C11	1.375183
N6	C12	1.444750
N6	C10	1.442437
N6	C11	1.352248
N7	C19	1.308847
N7	C11	1.287186
N8	C19	1.159759
C9	H21	1.085554
C9	H20	1.091691
C9	C10	1.522694
C10	H22	1.096697
C10	H23	1.090511
C12	C13	1.521977
C12	H24	1.088809
C12	H25	1.091766
C13	H26	1.089368
C13	H27	1.089836
C13	H28	1.090759
C14	H29	1.090494
C14	H30	1.089349
C14	C16	1.519563
C15	H32	1.088539
C15	H31	1.090001
C15	C17	1.511406
C16	H34	1.094065
C16	C18	1.519150
C16	H33	1.092266
C17	H39	1.089130
C17	H40	1.090466
C17	H38	1.089842
C18	H35	1.090675
C18	H37	1.089719
C18	H36	1.091106

Total SCF energy

	Value	Units
Total Energy	-1541.00898425	Eh
Nuclear Repulsion	1977.88117051	Eh
Electronic Energy	-3518.89015476	Eh
One Electron Energy	-6046.18581455	Eh
Two Electron Energy	2527.29565979	Eh
Potential Energy	-3077.02626758	Eh
Kinetic Energy	1536.01728334	Eh
Virial Ratio	2.00324977
Dispersion correction	-0.022773285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60275	-1.90371	-0.30096
y	-9.77968	7.81441	-1.96527
z	13.31129	-12.18323	1.12806
μ [Debye]			5.81031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00898425	Eh
Final Single Point Energy	-1541.03175753
Nuclear Repulsion	1977.88117051	Eh
Dispersion correction	-0.022773285	Eh

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