Imicyafos_CONF608_water

Title:	Imicyafos_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382958
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_CONF608_water
S	2.229293	1.034153	0.453132
P	1.280237	-0.242091	-0.871985
O	1.012729	0.801288	-2.041581
O	2.036833	-1.475456	-1.213869
N	-0.236569	-0.709259	-0.281141
N	-2.091807	-0.593644	0.906396
N	-1.029893	1.412964	0.124958
N	-2.466433	3.244465	0.924870
C	-0.634125	-2.112398	-0.131265
C	-1.828007	-2.021875	0.819721
C	-1.168670	0.124541	0.276635
C	-3.284864	-0.107789	1.575342
C	-4.455363	0.103031	0.633444
C	3.404247	-0.084576	1.309093
C	0.006968	0.607925	-3.061480
C	2.911522	-0.583779	2.654323
C	0.258861	-0.605125	-3.922653
C	1.692250	-1.484596	2.582456
C	-1.835756	2.324385	0.588076
H	-0.912795	-2.527418	-1.098942
H	0.169064	-2.712739	0.286278
H	-1.602908	-2.420761	1.809955
H	-2.698086	-2.548837	0.429821
H	-3.537452	-0.854036	2.328308
H	-3.052728	0.802376	2.125686
H	-4.718912	-0.821227	0.118707
H	-5.326490	0.431221	1.200283
H	-4.237482	0.862328	-0.117684
H	4.300690	0.523099	1.433948
H	3.664574	-0.904185	0.640921
H	0.047666	1.517976	-3.656753
H	-0.978142	0.562227	-2.594755
H	2.712572	0.266184	3.310658
H	3.744522	-1.130076	3.105619
H	1.853570	-2.319235	1.897967
H	1.461662	-1.901743	3.562773
H	0.808846	-0.937967	2.251165
H	0.118616	-1.539290	-3.378610
H	-0.453875	-0.598225	-4.747695
H	1.261857	-0.593071	-4.348291

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	1.834323
S1	P2	2.070131
P2	O3	1.590017
P2	O4	1.486779
P2	N5	1.693530
O3	C15	1.445385
N5	C9	1.466053
N5	C11	1.369361
N6	C12	1.451526
N6	C10	1.454973
N6	C11	1.328371
N7	C19	1.301761
N7	C11	1.304722
N8	C19	1.165217
C9	H20	1.089173
C9	C10	1.529027
C9	H21	1.086215
C10	H23	1.089380
C10	H22	1.091028
C12	H25	1.088653
C12	C13	1.517130
C12	H24	1.089790
C13	H27	1.089898
C13	H28	1.090045
C13	H26	1.090259
C14	H29	1.090169
C14	C16	1.517111
C14	H30	1.089028
C15	C17	1.508827
C15	H31	1.088209
C15	H32	1.091037
C16	H33	1.092151
C16	C18	1.517650
C16	H34	1.093617
C17	H40	1.089639
C17	H38	1.090099
C17	H39	1.090291
C18	H35	1.091408
C18	H37	1.090394
C18	H36	1.090048

Solvation input


CPCM Dielectric	-0.05463669Eh
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	-1541.03307108	Eh
Nuclear Repulsion	1955.69302637	Eh
Electronic Energy	-3496.72609745	Eh
One Electron Energy	-6001.23369889	Eh
Two Electron Energy	2504.50760144	Eh
Potential Energy	-3076.97635839	Eh
Kinetic Energy	1535.94328731	Eh
Virial Ratio	2.00331378
Dispersion correction	-0.022876879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83516	7.75252	-1.08264
y	-15.53011	11.43109	-4.09902
z	4.79331	-4.22084	0.57247
μ [Debye]			10.87397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03307108	Eh
Final Single Point Energy	-1541.05594796
CPCM Dielectric	-0.05463669	Eh
Nuclear Repulsion	1955.69302637	Eh
Dispersion correction	-0.022876879	Eh

Report data

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