Imicyafos_CONF613_water

Title:	Imicyafos_CONF613_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382957
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_CONF613_water
S	2.165996	0.960894	0.399947
P	1.184578	-0.338352	-0.879188
O	0.851000	0.675589	-2.051770
O	1.928421	-1.578784	-1.221321
N	-0.317191	-0.796050	-0.223264
N	-2.138178	-0.601956	1.018966
N	-1.111735	1.348735	0.058527
N	-2.524908	3.235872	0.763108
C	-0.541672	-2.137610	0.327892
C	-1.983272	-2.033477	0.793394
C	-1.237679	0.075825	0.298853
C	-3.425903	-0.090805	1.460832
C	-4.443480	0.048356	0.342675
C	3.410497	-0.161710	1.140008
C	0.071222	0.278361	-3.205700
C	2.866421	-1.182782	2.121617
C	0.978058	-0.070322	-4.357754
C	2.067924	-0.586477	3.266955
C	-1.908366	2.292213	0.468509
H	-0.402814	-2.906657	-0.425500
H	0.132637	-2.327874	1.164205
H	-2.165362	-2.591016	1.709494
H	-2.684352	-2.378096	0.029174
H	-3.787807	-0.790873	2.213333
H	-3.281168	0.854697	1.979894
H	-4.129310	0.773344	-0.408546
H	-4.622838	-0.903794	-0.156814
H	-5.392014	0.389227	0.757430
H	4.085460	0.531411	1.645847
H	3.977808	-0.632775	0.339519
H	-0.556979	1.135710	-3.441444
H	-0.589440	-0.553667	-2.956096
H	3.732210	-1.720249	2.518304
H	2.270344	-1.927811	1.591544
H	2.644293	0.173036	3.798342
H	1.144706	-0.119994	2.919667
H	1.795037	-1.357552	3.987510
H	0.372510	-0.302863	-5.233875
H	1.630884	0.763474	-4.615791
H	1.594167	-0.941048	-4.134554

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	P2	2.070606
S1	C14	1.832133
P2	O3	1.585654
P2	O4	1.486280
P2	N5	1.701480
O3	C15	1.448240
N5	C9	1.467633
N5	C11	1.371157
N6	C12	1.454220
N6	C10	1.457440
N6	C11	1.337478
N7	C11	1.301506
N7	C19	1.301098
N8	C19	1.165077
C9	C10	1.518468
C9	H20	1.085502
C9	H21	1.091014
C10	H22	1.087771
C10	H23	1.092844
C12	C13	1.518257
C12	H25	1.088277
C12	H24	1.089646
C13	H28	1.089923
C13	H26	1.090249
C13	H27	1.090068
C14	H29	1.091726
C14	H30	1.088360
C14	C16	1.517288
C15	C17	1.507037
C15	H31	1.088696
C15	H32	1.091351
C16	H34	1.091491
C16	H33	1.093536
C16	C18	1.518215
C17	H39	1.089945
C17	H38	1.090115
C17	H40	1.089758
C18	H37	1.090057
C18	H35	1.091528
C18	H36	1.091122

Solvation input


CPCM Dielectric	-0.05338708Eh
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	-1541.03550674	Eh
Nuclear Repulsion	1940.22094272	Eh
Electronic Energy	-3481.25644946	Eh
One Electron Energy	-5970.41818014	Eh
Two Electron Energy	2489.16173068	Eh
Potential Energy	-3076.98082235	Eh
Kinetic Energy	1535.94531561	Eh
Virial Ratio	2.00331404
Dispersion correction	-0.021686729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77715	4.98997	-0.78718
y	-13.18585	9.08746	-4.09839
z	4.36373	-3.79392	0.56981
μ [Debye]			10.70611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03550674	Eh
Final Single Point Energy	-1541.05719347
CPCM Dielectric	-0.05338708	Eh
Nuclear Repulsion	1940.22094272	Eh
Dispersion correction	-0.021686729	Eh

Report data

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