pyrazophos_CONF291_water

Title:	pyrazophos_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF291_water
S	4.035168	-0.273193	-1.891936
P	3.348872	0.609052	-0.334649
O	1.885974	1.309216	-0.470575
O	4.090708	1.934320	0.127066
O	3.137566	-0.267136	0.972411
O	-5.089188	0.728464	0.914062
O	-5.776027	-1.109720	-0.152690
N	-1.298209	0.301572	-0.190226
N	-1.664680	-1.909960	-0.959214
N	-0.333453	1.214524	-0.030183
C	-0.838556	-0.881875	-0.736410
C	-3.455826	-0.568671	-0.107566
C	-2.587086	0.464777	0.122262
C	-2.934741	-1.785761	-0.667209
C	0.736701	0.600874	-0.486390
C	0.512341	-0.701759	-0.947375
C	-3.785013	-2.981416	-0.939806
C	-4.889397	-0.368615	0.202404
C	5.524384	2.077077	0.023090
C	3.580908	-1.628101	1.166072
C	-6.436989	1.144249	1.201478
C	6.271199	1.149560	0.948855
C	2.486846	-2.407554	1.846755
C	-7.066588	1.865696	0.033838
H	-2.862071	1.425087	0.532739
H	1.208481	-1.404360	-1.372314
H	-3.152681	-3.798959	-1.276149
H	-4.326667	-3.303947	-0.051412
H	-4.523656	-2.778395	-1.714516
H	5.712792	3.117544	0.278690
H	5.823325	1.924144	-1.015184
H	4.483186	-1.592225	1.776836
H	3.839336	-2.072829	0.204295
H	-7.034767	0.289116	1.517719
H	-6.334281	1.811801	2.054362
H	6.163413	0.102420	0.661955
H	5.947870	1.265733	1.982922
H	7.333591	1.389193	0.901186
H	1.592415	-2.470666	1.226647
H	2.217006	-1.972166	2.808670
H	2.841228	-3.422347	2.028927
H	-7.207793	1.216386	-0.829243
H	-8.047867	2.232916	0.335706
H	-6.470037	2.725583	-0.270374

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	1.916899
P2	O4	1.587399
P2	O3	1.627506
P2	O5	1.587691
O3	C15	1.350121
O4	C19	1.444513
O5	C20	1.444397
O6	C21	1.439463
O6	C18	1.322859
O7	C18	1.208901
N8	N10	1.337852
N8	C13	1.336222
N8	C11	1.382080
N9	C14	1.309102
N9	C11	1.337565
N10	C15	1.315265
C11	C16	1.379083
C12	C14	1.437372
C12	C18	1.480280
C12	C13	1.369505
C13	H25	1.079955
C14	C17	1.492268
C15	C16	1.399892
C16	H26	1.076491
C17	H27	1.086898
C17	H29	1.089489
C17	H28	1.089339
C19	H31	1.091223
C19	C22	1.508331
C19	H30	1.087842
C20	H33	1.090680
C20	H32	1.090149
C20	C23	1.505938
C21	H35	1.087927
C21	C24	1.510054
C21	H34	1.090229
C22	H36	1.091069
C22	H38	1.090125
C22	H37	1.089648
C23	H39	1.090194
C23	H41	1.090219
C23	H40	1.089797
C24	H43	1.090359
C24	H44	1.089873
C24	H42	1.089243

Solvation input


CPCM Dielectric	-0.03621455Eh
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	-1825.70426166	Eh
Nuclear Repulsion	2458.41251880	Eh
Electronic Energy	-4284.11678046	Eh
One Electron Energy	-7393.32820105	Eh
Two Electron Energy	3109.21142059	Eh
Potential Energy	-3645.41602913	Eh
Kinetic Energy	1819.71176747	Eh
Virial Ratio	2.00329310
Dispersion correction	-0.020551316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84295	5.77841	-0.06454
y	-5.12469	5.24428	0.11960
z	11.24968	-9.30519	1.94448
μ [Debye]			4.95454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70426166	Eh
Final Single Point Energy	-1825.72481298
CPCM Dielectric	-0.03621455	Eh
Nuclear Repulsion	2458.4125188	Eh
Dispersion correction	-0.020551316	Eh

Report data

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