pyrazophos_CONF211_water

Title:	pyrazophos_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397657
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_CONF211_water
S	3.411064	1.649567	0.976787
P	3.440088	-0.053141	0.100677
O	2.102778	-0.441728	-0.747473
O	3.563232	-1.357299	0.996299
O	4.543013	-0.280445	-1.016784
O	-4.888996	0.581316	-1.725104
O	-5.865082	0.063668	0.214134
N	-1.210981	-0.101326	-0.391328
N	-1.940439	-0.230871	1.860577
N	-0.105958	-0.141757	-1.143348
C	-0.953166	-0.254171	0.958301
C	-3.487020	0.081757	0.059999
C	-2.457695	0.062987	-0.842980
C	-3.174610	-0.072187	1.455067
C	0.850338	-0.329798	-0.259560
C	0.411880	-0.412869	1.067202
C	-4.213472	-0.047712	2.526325
C	-4.868505	0.235338	-0.447961
C	4.502276	-1.431094	2.097931
C	5.080871	0.793789	-1.821380
C	-6.158313	0.677892	-2.397498
C	3.791718	-1.250212	3.413815
C	4.102652	1.282816	-2.859122
C	-6.691675	-0.675256	-2.805272
H	-2.570085	0.163292	-1.912421
H	0.979812	-0.567412	1.968395
H	-3.725324	-0.088813	3.496695
H	-4.821460	0.854929	2.481156
H	-4.889345	-0.898610	2.446784
H	5.294980	-0.690579	1.975282
H	4.958329	-2.416853	2.024311
H	5.966231	0.366894	-2.287899
H	5.402010	1.604646	-1.165695
H	-6.870844	1.220143	-1.775077
H	-5.949489	1.287709	-3.274180
H	3.001064	-1.988883	3.545811
H	3.361264	-0.253099	3.503077
H	4.509266	-1.380048	4.224634
H	3.239986	1.777920	-2.412468
H	3.751810	0.470349	-3.494831
H	4.604893	2.012150	-3.494928
H	-7.596744	-0.531064	-3.396069
H	-5.974759	-1.214868	-3.423968
H	-6.951707	-1.296860	-1.949587

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	1.915105
P2	O5	1.586452
P2	O3	1.630569
P2	O4	1.586862
O3	C15	1.348775
O4	C19	1.449428
O5	C20	1.445906
O6	C21	1.439655
O6	C18	1.323335
O7	C18	1.208721
N8	C11	1.382508
N8	N10	1.337253
N8	C13	1.336145
N9	C14	1.308739
N9	C11	1.337667
N10	C15	1.315653
C11	C16	1.378548
C12	C13	1.369392
C12	C18	1.479902
C12	C14	1.437885
C13	H25	1.079998
C14	C17	1.492457
C15	C16	1.399801
C16	H26	1.076373
C17	H28	1.089243
C17	H27	1.087012
C17	H29	1.089568
C19	H31	1.088634
C19	C22	1.506374
C19	H30	1.091689
C20	H33	1.091120
C20	C23	1.507637
C20	H32	1.087999
C21	H35	1.088143
C21	H34	1.090479
C21	C24	1.510551
C22	H36	1.090042
C22	H38	1.090486
C22	H37	1.089721
C23	H41	1.090148
C23	H39	1.090330
C23	H40	1.089642
C24	H43	1.089924
C24	H42	1.090405
C24	H44	1.089130

Solvation input


CPCM Dielectric	-0.03510590Eh
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	-1825.70613762	Eh
Nuclear Repulsion	2452.68558728	Eh
Electronic Energy	-4278.39172489	Eh
One Electron Energy	-7382.26542341	Eh
Two Electron Energy	3103.87369852	Eh
Potential Energy	-3645.41411410	Eh
Kinetic Energy	1819.70797648	Eh
Virial Ratio	2.00329622
Dispersion correction	-0.020058799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11446	7.34477	0.23031
y	-1.68773	1.43345	-0.25428
z	-2.95461	1.85911	-1.09550
μ [Debye]			2.91790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70613762	Eh
Final Single Point Energy	-1825.72619642
CPCM Dielectric	-0.0351059	Eh
Nuclear Repulsion	2452.68558728	Eh
Dispersion correction	-0.020058799	Eh

Report data

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