Imicyafos_CONF33_water

Title:	Imicyafos_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382996
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_CONF33_water
S	1.775731	1.150383	0.135639
P	0.751901	-0.302753	-0.940170
O	0.112679	0.468784	-2.171653
O	1.561944	-1.512672	-1.236349
N	-0.648923	-0.764586	-0.107174
N	-2.321977	-0.547268	1.325275
N	-1.476267	1.369471	0.143302
N	-2.832456	3.260515	0.943232
C	-0.757784	-2.076537	0.540703
C	-2.138208	-1.985216	1.166733
C	-1.532401	0.110342	0.467413
C	-3.595117	-0.054561	1.829255
C	-4.687347	-0.011395	0.776149
C	3.144839	0.158381	0.844964
C	0.833206	1.396464	-3.011278
C	2.741156	-0.802367	1.948311
C	2.056388	0.796938	-3.659020
C	2.023152	-0.151683	3.117564
C	-2.237104	2.315162	0.613681
H	-0.681793	-2.884800	-0.179969
H	0.015759	-2.198996	1.300552
H	-2.191071	-2.489773	2.128917
H	-2.909094	-2.398982	0.512316
H	-3.879628	-0.723415	2.640680
H	-3.451083	0.922210	2.286497
H	-4.439443	0.662304	-0.044555
H	-4.879675	-0.999666	0.358294
H	-5.612970	0.343404	1.229087
H	3.821631	0.921997	1.233070
H	3.665059	-0.350562	0.035908
H	1.091711	2.280266	-2.425974
H	0.107652	1.698525	-3.763808
H	3.664091	-1.271587	2.300515
H	2.135030	-1.611087	1.535502
H	1.842418	-0.877809	3.910101
H	2.614082	0.661555	3.542397
H	1.056274	0.260869	2.827129
H	1.816236	-0.112142	-4.209720
H	2.461615	1.519731	-4.367372
H	2.842748	0.573567	-2.937652

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	1.833485
S1	P2	2.077787
P2	O3	1.587584
P2	O4	1.485865
P2	N5	1.693954
O3	C15	1.443856
N5	C9	1.467246
N5	C11	1.369738
N6	C12	1.455212
N6	C10	1.458287
N6	C11	1.338584
N7	C19	1.301715
N7	C11	1.301386
N8	C19	1.164792
C9	C10	1.518494
C9	H20	1.085556
C9	H21	1.091208
C10	H22	1.087736
C10	H23	1.092579
C12	H25	1.088071
C12	C13	1.517848
C12	H24	1.089368
C13	H28	1.089868
C13	H26	1.090359
C13	H27	1.090079
C14	H29	1.091688
C14	H30	1.088220
C14	C16	1.517686
C15	H31	1.091106
C15	C17	1.508368
C15	H32	1.088104
C16	H34	1.091709
C16	H33	1.093629
C16	C18	1.518576
C17	H39	1.090138
C17	H40	1.090242
C17	H38	1.089665
C18	H35	1.089972
C18	H36	1.091347
C18	H37	1.090598

Solvation input


CPCM Dielectric	-0.05037926Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03480714	Eh
Nuclear Repulsion	1946.02102747	Eh
Electronic Energy	-3487.05583461	Eh
One Electron Energy	-5982.36203267	Eh
Two Electron Energy	2495.30619807	Eh
Potential Energy	-3076.99108530	Eh
Kinetic Energy	1535.95627816	Eh
Virial Ratio	2.00330643
Dispersion correction	-0.021628174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23537	-0.75469	0.48068
y	-8.39774	5.31285	-3.08489
z	7.19260	-6.28636	0.90624
μ [Debye]			8.26333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03480714	Eh
Final Single Point Energy	-1541.05643531
CPCM Dielectric	-0.05037926	Eh
Nuclear Repulsion	1946.02102747	Eh
Dispersion correction	-0.021628174	Eh

Report data

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