Imicyafos_CONF52_gas

Title:	Imicyafos_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383103
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_CONF52_gas
S	1.612197	1.154155	0.268052
P	0.855850	-0.450728	-0.827634
O	0.359657	0.134964	-2.216931
O	1.747371	-1.625987	-0.869729
N	-0.609804	-0.908704	-0.100566
N	-2.670478	-0.760475	0.677869
N	-1.532057	1.183325	-0.194955
N	-3.119711	3.026041	0.229921
C	-0.963490	-2.282740	0.216668
C	-2.224791	-2.088341	1.058082
C	-1.655819	-0.060672	0.127428
C	-3.891174	-0.210948	1.233848
C	-3.743518	0.314764	2.653424
C	2.990676	0.299771	1.113605
C	0.732386	1.375649	-2.823494
C	2.541184	-0.534121	2.300466
C	2.139133	1.347150	-3.374111
C	3.725714	-1.135571	3.044000
C	-2.415540	2.122526	0.052202
H	-1.165040	-2.852831	-0.692351
H	-0.167242	-2.784871	0.760958
H	-2.007546	-2.139661	2.130434
H	-2.989661	-2.832921	0.834097
H	-4.261847	0.574949	0.579164
H	-4.634575	-1.010108	1.201363
H	-4.706942	0.672914	3.014763
H	-3.399642	-0.457555	3.342241
H	-3.048833	1.152480	2.695021
H	3.643122	1.113709	1.436746
H	3.541605	-0.298973	0.390226
H	0.599073	2.191038	-2.110220
H	0.005674	1.523561	-3.621545
H	1.888944	-1.335060	1.947390
H	1.945689	0.084989	2.974876
H	4.315971	-1.781223	2.392812
H	4.388244	-0.361466	3.434204
H	3.391742	-1.737228	3.889119
H	2.878465	1.253530	-2.578840
H	2.275714	0.523376	-4.073684
H	2.339890	2.278710	-3.904253

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	1.828971
S1	P2	2.085243
P2	O3	1.587258
P2	O4	1.475742
P2	N5	1.698974
O3	C15	1.430435
N5	C9	1.453859
N5	C11	1.365755
N6	C12	1.449549
N6	C10	1.451353
N6	C11	1.349905
N7	C19	1.312908
N7	C11	1.291037
N8	C19	1.159215
C9	H21	1.087381
C9	H20	1.091761
C9	C10	1.528610
C10	H23	1.090685
C10	H22	1.095339
C12	C13	1.520977
C12	H24	1.087954
C12	H25	1.091951
C13	H28	1.089076
C13	H26	1.089506
C13	H27	1.090503
C14	H29	1.092063
C14	C16	1.518571
C14	H30	1.088712
C15	C17	1.510936
C15	H31	1.091509
C15	H32	1.089437
C16	H34	1.092127
C16	C18	1.522398
C16	H33	1.091597
C17	H38	1.089877
C17	H39	1.089339
C17	H40	1.090485
C18	H35	1.090557
C18	H37	1.089842
C18	H36	1.091075

Total SCF energy

	Value	Units
Total Energy	-1541.00901415	Eh
Nuclear Repulsion	1925.30082408	Eh
Electronic Energy	-3466.30983824	Eh
One Electron Energy	-5940.72697091	Eh
Two Electron Energy	2474.41713267	Eh
Potential Energy	-3077.02467204	Eh
Kinetic Energy	1536.01565789	Eh
Virial Ratio	2.00325085
Dispersion correction	-0.020428362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41408	-5.19626	0.21782
y	-6.60615	4.78609	-1.82006
z	12.40405	-11.65738	0.74666
μ [Debye]			5.03095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00901415	Eh
Final Single Point Energy	-1541.02944251
Nuclear Repulsion	1925.30082408	Eh
Dispersion correction	-0.020428362	Eh

Report data

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