Imicyafos_CONF449_water

Title:	Imicyafos_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382980
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_CONF449_water
S	2.021445	0.851829	0.129405
P	0.986007	-0.608050	-0.917939
O	0.480254	0.126316	-2.232637
O	1.753407	-1.867471	-1.091148
N	-0.492691	-0.941786	-0.163232
N	-2.256684	-0.580121	1.122891
N	-1.197807	1.245992	-0.031838
N	-2.484262	3.235560	0.633725
C	-0.745892	-2.230132	0.491505
C	-2.162617	-2.030593	1.001621
C	-1.359723	0.002641	0.317798
C	-3.526153	0.008082	1.524750
C	-4.533679	0.116210	0.393860
C	3.256689	-0.170069	1.019214
C	1.402790	0.639803	-3.220542
C	2.697292	-1.013713	2.149789
C	0.604903	1.037613	-4.434093
C	1.945305	-0.227453	3.209043
C	-1.928239	2.248452	0.363698
H	-0.670509	-3.055657	-0.209698
H	-0.045676	-2.389805	1.312745
H	-2.328489	-2.510551	1.963529
H	-2.906194	-2.402353	0.292292
H	-3.917193	-0.629206	2.317226
H	-3.347810	0.977798	1.985121
H	-4.758908	-0.859310	-0.037305
H	-5.464680	0.532755	0.778149
H	-4.184331	0.768816	-0.406758
H	3.958351	0.571747	1.405204
H	3.795661	-0.776185	0.293964
H	2.137274	-0.128028	-3.469657
H	1.933061	1.497190	-2.802746
H	3.551913	-1.519903	2.607271
H	2.063836	-1.806167	1.746187
H	1.648978	-0.877542	4.032227
H	2.564137	0.570396	3.623735
H	1.038444	0.229749	2.810627
H	1.281723	1.439065	-5.188106
H	0.085837	0.183937	-4.869634
H	-0.126604	1.809586	-4.195764

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	1.833538
S1	P2	2.073718
P2	O4	1.484940
P2	O3	1.588556
P2	N5	1.693372
O3	C15	1.445925
N5	C11	1.369334
N5	C9	1.467183
N6	C11	1.338778
N6	C10	1.458569
N6	C12	1.455687
N7	C11	1.301685
N7	C19	1.301885
N8	C19	1.164671
C9	C10	1.518929
C9	H20	1.085753
C9	H21	1.090978
C10	H22	1.087722
C10	H23	1.092822
C12	C13	1.518457
C12	H25	1.088162
C12	H24	1.089526
C13	H27	1.089931
C13	H28	1.090380
C13	H26	1.090078
C14	H30	1.088051
C14	C16	1.517518
C14	H29	1.091608
C15	H31	1.091370
C15	H32	1.091262
C15	C17	1.505849
C16	H34	1.091854
C16	H33	1.093570
C16	C18	1.518456
C17	H39	1.089903
C17	H38	1.089855
C17	H40	1.089883
C18	H35	1.089980
C18	H36	1.091552
C18	H37	1.090947

Solvation input


CPCM Dielectric	-0.05048376Eh
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	-1541.03655258	Eh
Nuclear Repulsion	1934.22389678	Eh
Electronic Energy	-3475.26044935	Eh
One Electron Energy	-5958.77197329	Eh
Two Electron Energy	2483.51152394	Eh
Potential Energy	-3076.99066660	Eh
Kinetic Energy	1535.95411402	Eh
Virial Ratio	2.00330898
Dispersion correction	-0.020953931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47918	3.58217	0.10300
y	-6.98711	3.71039	-3.27672
z	5.61532	-4.75096	0.86436
μ [Debye]			8.61764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03655258	Eh
Final Single Point Energy	-1541.05750651
CPCM Dielectric	-0.05048376	Eh
Nuclear Repulsion	1934.22389678	Eh
Dispersion correction	-0.020953931	Eh

Report data

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