pyrazophos_CONF256_water

Title:	pyrazophos_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397644
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_CONF256_water
S	5.013206	-0.775966	-0.022844
P	3.189840	-0.201197	0.082157
O	2.196058	-1.465543	-0.189804
O	2.711619	0.931351	-0.923910
O	2.652682	0.324281	1.479185
O	-4.297750	1.567342	0.401118
O	-5.761846	-0.093923	0.158485
N	-1.108939	-0.743060	-0.083039
N	-2.422477	-2.664578	-0.522381
N	0.161232	-0.336753	0.024383
C	-1.222548	-2.088114	-0.386051
C	-3.428059	-0.545266	-0.035762
C	-2.187928	0.023593	0.090160
C	-3.503793	-1.945729	-0.355342
C	0.847527	-1.433838	-0.211659
C	0.068109	-2.564202	-0.478481
C	-4.796723	-2.673071	-0.521395
C	-4.620456	0.304815	0.175353
C	3.197953	1.037155	-2.281846
C	3.450936	1.149864	2.358178
C	-5.357633	2.508735	0.654586
C	4.219903	2.137954	-2.390056
C	3.585165	2.567198	1.860786
C	-4.723051	3.852906	0.902172
H	-2.003841	1.060635	0.328085
H	0.394754	-3.565535	-0.698646
H	-4.590687	-3.706675	-0.787311
H	-5.381955	-2.664456	0.397178
H	-5.412330	-2.230094	-1.303137
H	2.319849	1.250726	-2.887925
H	3.610322	0.084015	-2.614681
H	4.427873	0.683414	2.496855
H	2.924764	1.119522	3.310066
H	-6.025893	2.543400	-0.207599
H	-5.934377	2.182532	1.521840
H	3.817951	3.089702	-2.044302
H	4.506261	2.256881	-3.435341
H	5.118266	1.906336	-1.819258
H	4.195479	2.635598	0.960027
H	4.074218	3.160577	2.633833
H	2.612417	3.015944	1.661890
H	-5.507908	4.582932	1.099366
H	-4.061329	3.832979	1.767822
H	-4.157580	4.197641	0.036650

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	1.914693
P2	O3	1.630992
P2	O5	1.586302
P2	O4	1.588563
O3	C15	1.349081
O4	C19	1.446273
O5	C20	1.446176
O6	C21	1.440076
O6	C18	1.322529
O7	C18	1.209152
N8	N10	1.337894
N8	C13	1.334905
N8	C11	1.383435
N9	C11	1.338180
N9	C14	1.309156
N10	C15	1.315413
C11	C16	1.378767
C12	C13	1.370176
C12	C14	1.438459
C12	C18	1.479533
C13	H25	1.079793
C14	C17	1.492738
C15	C16	1.398717
C16	H26	1.076029
C17	H27	1.086968
C17	H29	1.089184
C17	H28	1.089196
C19	H31	1.090552
C19	C22	1.505938
C19	H30	1.088123
C20	H33	1.088057
C20	C23	1.508062
C20	H32	1.091427
C21	C24	1.506914
C21	H35	1.091408
C21	H34	1.091392
C22	H37	1.090305
C22	H38	1.089272
C22	H36	1.089466
C23	H39	1.090197
C23	H40	1.090355
C23	H41	1.089574
C24	H43	1.089781
C24	H42	1.089873
C24	H44	1.089829

Solvation input


CPCM Dielectric	-0.03688541Eh
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	-1825.70463994	Eh
Nuclear Repulsion	2466.60139615	Eh
Electronic Energy	-4292.30603609	Eh
One Electron Energy	-7409.87114657	Eh
Two Electron Energy	3117.56511048	Eh
Potential Energy	-3645.40553913	Eh
Kinetic Energy	1819.70089919	Eh
Virial Ratio	2.00329930
Dispersion correction	-0.019602432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.49448	6.46075	-1.03373
y	24.52935	-21.75425	2.77510
z	0.25765	-0.24931	0.00835
μ [Debye]			7.52727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70463994	Eh
Final Single Point Energy	-1825.72424237
CPCM Dielectric	-0.03688541	Eh
Nuclear Repulsion	2466.60139615	Eh
Dispersion correction	-0.019602432	Eh

Report data

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