pyrazophos_CONF182_water

Title:	pyrazophos_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397660
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_CONF182_water
S	3.339672	0.547475	2.023997
P	3.341110	-0.021454	0.195605
O	1.994835	0.323065	-0.662978
O	3.447269	-1.576272	-0.103948
O	4.431210	0.606330	-0.769007
O	-5.081217	0.972426	-1.282572
O	-5.978106	-0.435807	0.191225
N	-1.328505	0.074309	-0.330423
N	-2.005012	-1.458484	1.346056
N	-0.237082	0.596530	-0.899253
C	-1.035169	-0.848913	0.656431
C	-3.605350	-0.248427	0.039971
C	-2.592655	0.369747	-0.645725
C	-3.255407	-1.183982	1.074402
C	0.748793	-0.009199	-0.271383
C	0.340296	-0.925344	0.706183
C	-4.270531	-1.893580	1.907418
C	-5.005657	0.068046	-0.320528
C	4.225059	-2.475471	0.716633
C	4.972195	1.934909	-0.588830
C	-6.386269	1.360803	-1.750439
C	5.710348	-2.273163	0.548349
C	3.995254	3.013995	-0.983490
C	-6.193619	2.376824	-2.846516
H	-2.732673	1.090644	-1.437577
H	0.931831	-1.547517	1.355235
H	-3.759446	-2.517219	2.636327
H	-4.913293	-1.193903	2.440477
H	-4.915658	-2.529754	1.302419
H	3.926281	-3.469046	0.390229
H	3.925133	-2.358214	1.759355
H	5.857006	1.957099	-1.221157
H	5.294831	2.052926	0.447017
H	-6.916873	0.482216	-2.121413
H	-6.959311	1.781787	-0.922583
H	6.233927	-3.053451	1.100652
H	6.043662	-1.313445	0.944357
H	6.010183	-2.345386	-0.496832
H	3.135686	3.056769	-0.313971
H	3.639334	2.881233	-2.004787
H	4.500476	3.978419	-0.928413
H	-5.675526	3.265843	-2.486921
H	-5.636822	1.962947	-3.687269
H	-7.170792	2.687369	-3.215521

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	1.914863
P2	O4	1.586966
P2	O3	1.633498
P2	O5	1.585215
O3	C15	1.347726
O4	C19	1.444600
O5	C20	1.445770
O6	C21	1.439756
O6	C18	1.322551
O7	C18	1.208890
N8	C13	1.335954
N8	C11	1.382847
N8	N10	1.336969
N9	C14	1.308677
N9	C11	1.337070
N10	C15	1.316464
C11	C16	1.378485
C12	C13	1.370354
C12	C14	1.437975
C12	C18	1.480194
C13	H25	1.079966
C14	C17	1.492622
C15	C16	1.400652
C16	H26	1.076235
C17	H27	1.086941
C17	H28	1.089423
C17	H29	1.089463
C19	H31	1.091318
C19	H30	1.087658
C19	C22	1.508420
C20	H33	1.091330
C20	H32	1.087759
C20	C23	1.508177
C21	H35	1.091307
C21	C24	1.506917
C21	H34	1.091365
C22	H38	1.089734
C22	H37	1.090403
C22	H36	1.089965
C23	H40	1.089657
C23	H41	1.090136
C23	H39	1.090386
C24	H42	1.089993
C24	H43	1.090038
C24	H44	1.089711

Solvation input


CPCM Dielectric	-0.03522929Eh
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	-1825.70726284	Eh
Nuclear Repulsion	2442.86501809	Eh
Electronic Energy	-4268.57228093	Eh
One Electron Energy	-7362.53017092	Eh
Two Electron Energy	3093.95788998	Eh
Potential Energy	-3645.41112264	Eh
Kinetic Energy	1819.70385980	Eh
Virial Ratio	2.00329911
Dispersion correction	-0.019631432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06480	2.33105	0.26625
y	4.55669	-4.13470	0.42200
z	-6.47292	5.28759	-1.18533
μ [Debye]			3.26893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70726284	Eh
Final Single Point Energy	-1825.72689427
CPCM Dielectric	-0.03522929	Eh
Nuclear Repulsion	2442.86501809	Eh
Dispersion correction	-0.019631432	Eh

Report data

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