pyrazophos_CONF298_water

Title:	pyrazophos_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397625
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_CONF298_water
S	3.313719	0.122126	-2.279104
P	3.481143	0.001074	-0.378124
O	2.146162	0.427589	0.474450
O	4.545750	0.942342	0.325201
O	3.843968	-1.449739	0.140103
O	-4.931636	1.054269	0.992208
O	-5.810938	-0.670098	-0.118356
N	-1.172537	0.026724	0.258409
N	-1.814874	-1.930478	-0.914797
N	-0.092764	0.713549	0.648837
C	-0.858719	-1.125487	-0.438756
C	-3.441456	-0.438230	0.014178
C	-2.442500	0.370255	0.489335
C	-3.070989	-1.622504	-0.713060
C	0.904521	-0.017341	0.199323
C	0.517951	-1.176080	-0.485155
C	-4.070488	-2.574167	-1.281638
C	-4.847343	-0.052717	0.271481
C	4.915948	2.242023	-0.188108
C	3.619558	-1.969422	1.476633
C	-6.233125	1.580478	1.311188
C	3.841539	3.278893	0.022879
C	4.388730	-1.250752	2.556494
C	-6.813083	2.392079	0.176738
H	-2.596606	1.282158	1.046721
H	1.128950	-1.934607	-0.943964
H	-3.545497	-3.387947	-1.775362
H	-4.711677	-2.995944	-0.508433
H	-4.717427	-2.088280	-2.011250
H	5.173104	2.147433	-1.244180
H	5.820735	2.501447	0.357489
H	3.938339	-3.007055	1.407962
H	2.548565	-1.966680	1.684710
H	-6.900920	0.772665	1.610703
H	-6.060903	2.208971	2.182098
H	2.952620	3.081288	-0.576659
H	4.232367	4.249946	-0.281339
H	3.550545	3.349756	1.070624
H	4.019855	-0.241977	2.737055
H	5.454264	-1.205837	2.333243
H	4.267820	-1.811237	3.484118
H	-7.754257	2.832905	0.506846
H	-6.148178	3.206778	-0.109972
H	-7.022326	1.786381	-0.704254

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	1.912174
P2	O4	1.585572
P2	O3	1.640418
P2	O5	1.582738
O3	C15	1.347342
O4	C19	1.445581
O5	C20	1.451462
O6	C21	1.439624
O6	C18	1.323620
O7	C18	1.208986
N8	C13	1.335719
N8	C11	1.382791
N8	N10	1.337936
N9	C14	1.308958
N9	C11	1.337482
N10	C15	1.315614
C11	C16	1.378381
C12	C13	1.370159
C12	C18	1.480319
C12	C14	1.438272
C13	H25	1.079812
C14	C17	1.492629
C15	C16	1.400222
C16	H26	1.076656
C17	H28	1.089433
C17	H27	1.087022
C17	H29	1.089472
C19	C22	1.507969
C19	H30	1.091038
C19	H31	1.087941
C20	H33	1.091022
C20	H32	1.087667
C20	C23	1.508049
C21	H35	1.087726
C21	H34	1.090056
C21	C24	1.510637
C22	H38	1.089710
C22	H37	1.090064
C22	H36	1.090262
C23	H40	1.089597
C23	H39	1.089173
C23	H41	1.090527
C24	H43	1.089971
C24	H42	1.090462
C24	H44	1.089403

Solvation input


CPCM Dielectric	-0.03652780Eh
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	-1825.70457388	Eh
Nuclear Repulsion	2462.96287439	Eh
Electronic Energy	-4288.66744827	Eh
One Electron Energy	-7402.40084611	Eh
Two Electron Energy	3113.73339784	Eh
Potential Energy	-3645.39297069	Eh
Kinetic Energy	1819.68839681	Eh
Virial Ratio	2.00330616
Dispersion correction	-0.020533779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10547	8.55607	-0.54940
y	8.39228	-7.26949	1.12278
z	10.28039	-7.86626	2.41413
μ [Debye]			6.91001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70457388	Eh
Final Single Point Energy	-1825.72510766
CPCM Dielectric	-0.0365278	Eh
Nuclear Repulsion	2462.96287439	Eh
Dispersion correction	-0.020533779	Eh

Report data

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