Imicyafos_CONF573_water

Title:	Imicyafos_CONF573_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382962
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_CONF573_water
S	1.441697	0.458804	1.479405
P	0.885600	-0.464935	-0.289947
O	0.943270	0.722909	-1.343263
O	1.660846	-1.685213	-0.637870
N	-0.750415	-0.887886	-0.129257
N	-2.819908	-0.751605	0.639330
N	-1.471914	1.229104	0.403093
N	-2.920902	3.073583	1.150426
C	-1.164170	-2.280646	0.077124
C	-2.671862	-2.128351	0.179807
C	-1.730721	-0.045103	0.322788
C	-4.156523	-0.203761	0.813953
C	-4.798203	0.243225	-0.486905
C	3.169554	-0.143618	1.596168
C	0.812063	0.479675	-2.765370
C	4.118292	0.496867	0.600210
C	2.103083	0.840654	-3.452666
C	5.542201	0.003516	0.809715
C	-2.297874	2.149927	0.811359
H	-0.867806	-2.911681	-0.754890
H	-0.736419	-2.676948	0.999268
H	-3.112374	-2.821886	0.892542
H	-3.161283	-2.262803	-0.787866
H	-4.749496	-0.991308	1.277603
H	-4.124078	0.609220	1.536665
H	-4.869841	-0.578576	-1.199424
H	-5.808204	0.602127	-0.289431
H	-4.242823	1.055021	-0.957409
H	3.172008	-1.230333	1.522305
H	3.456526	0.109080	2.618580
H	-0.011757	1.104665	-3.108461
H	0.544231	-0.560162	-2.962088
H	4.076934	1.582516	0.706472
H	3.803501	0.269548	-0.420713
H	5.902246	0.238518	1.812682
H	5.611780	-1.077197	0.676176
H	6.223122	0.468390	0.096587
H	1.987212	0.712971	-4.529039
H	2.376571	1.879660	-3.267120
H	2.921187	0.199519	-3.123322

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	1.833585
S1	P2	2.071990
P2	O4	1.486989
P2	O3	1.588639
P2	N5	1.697426
O3	C15	1.448712
N5	C9	1.467504
N5	C11	1.369536
N6	C12	1.455048
N6	C10	1.458941
N6	C11	1.336290
N7	C11	1.302702
N7	C19	1.302615
N8	C19	1.164590
C9	C10	1.518839
C9	H20	1.085488
C9	H21	1.091043
C10	H22	1.087673
C10	H23	1.092704
C12	H25	1.088257
C12	C13	1.517821
C12	H24	1.089412
C13	H28	1.090337
C13	H27	1.089912
C13	H26	1.090033
C14	H30	1.091575
C14	H29	1.089225
C14	C16	1.517319
C15	H32	1.091647
C15	C17	1.506458
C15	H31	1.089497
C16	H34	1.092269
C16	H33	1.091621
C16	C18	1.521448
C17	H39	1.090301
C17	H38	1.090095
C17	H40	1.090328
C18	H35	1.091238
C18	H36	1.091153
C18	H37	1.090098

Solvation input


CPCM Dielectric	-0.05166460Eh
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	-1541.03573582	Eh
Nuclear Repulsion	1903.00974800	Eh
Electronic Energy	-3444.04548382	Eh
One Electron Energy	-5896.50759141	Eh
Two Electron Energy	2452.46210759	Eh
Potential Energy	-3076.97906119	Eh
Kinetic Energy	1535.94332536	Eh
Virial Ratio	2.00331549
Dispersion correction	-0.019956757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07547	-7.53779	-0.46233
y	-6.03508	2.46674	-3.56834
z	-9.00855	7.90774	-1.10081
μ [Debye]			9.56424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03573582	Eh
Final Single Point Energy	-1541.05569258
CPCM Dielectric	-0.0516646	Eh
Nuclear Repulsion	1903.009748	Eh
Dispersion correction	-0.019956757	Eh

Report data

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