pyrazophos_CONF164_water

Title:	pyrazophos_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397661
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_CONF164_water
S	3.105359	0.456389	-1.831890
P	3.337426	0.104570	0.035223
O	2.017294	0.342619	0.966423
O	4.387495	0.982040	0.835952
O	3.714336	-1.372962	0.475095
O	-5.032968	1.247217	0.529477
O	-5.886024	-0.683656	-0.196888
N	-1.277393	-0.010177	0.460619
N	-1.863234	-2.071936	-0.551155
N	-0.221929	0.695463	0.878381
C	-0.932150	-1.238731	-0.072370
C	-3.524025	-0.449258	0.036882
C	-2.551879	0.385763	0.519282
C	-3.122205	-1.717269	-0.511465
C	0.792332	-0.099511	0.614426
C	0.440764	-1.320125	0.026363
C	-4.092359	-2.700177	-1.077406
C	-4.933896	-0.000721	0.099644
C	4.680604	2.358640	0.509496
C	4.553747	-2.230674	-0.331731
C	-6.335912	1.852734	0.615829
C	3.595910	3.301160	0.966493
C	5.989671	-1.770248	-0.368856
C	-6.796824	2.384516	-0.721197
H	-2.729949	1.358382	0.953327
H	1.072283	-2.136867	-0.278518
H	-4.793759	-3.052572	-0.322249
H	-4.677598	-2.266513	-1.887548
H	-3.546130	-3.555873	-1.465557
H	4.854223	2.443732	-0.564666
H	5.619080	2.565880	1.019275
H	4.133328	-2.297390	-1.336634
H	4.469100	-3.209674	0.134528
H	-7.051814	1.146792	1.037245
H	-6.207985	2.664625	1.328655
H	3.392749	3.192160	2.031570
H	2.666636	3.159439	0.414449
H	3.928599	4.324445	0.792611
H	6.581160	-2.518526	-0.896652
H	6.403989	-1.662564	0.633086
H	6.107106	-0.826492	-0.902181
H	-6.090194	3.109969	-1.124229
H	-6.939733	1.592561	-1.455783
H	-7.753454	2.890440	-0.588035

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	1.914091
P2	O4	1.585486
P2	O3	1.632957
P2	O5	1.587025
O3	C15	1.349041
O4	C19	1.444823
O5	C20	1.446115
O6	C21	1.439365
O6	C18	1.323601
O7	C18	1.208668
N8	C13	1.335861
N8	C11	1.382973
N8	N10	1.336584
N9	C14	1.308576
N9	C11	1.338052
N10	C15	1.315440
C11	C16	1.378864
C12	C13	1.369320
C12	C18	1.480831
C12	C14	1.438748
C13	H25	1.079857
C14	C17	1.492513
C15	C16	1.399756
C16	H26	1.076493
C17	H27	1.089223
C17	H29	1.086850
C17	H28	1.089449
C19	H30	1.091425
C19	C22	1.507896
C19	H31	1.087916
C20	C23	1.508393
C20	H32	1.091345
C20	H33	1.087660
C21	H35	1.087958
C21	H34	1.090166
C21	C24	1.510917
C22	H36	1.089745
C22	H38	1.089967
C22	H37	1.090132
C23	H41	1.090368
C23	H39	1.090114
C23	H40	1.089561
C24	H42	1.089974
C24	H44	1.090336
C24	H43	1.089602

Solvation input


CPCM Dielectric	-0.03507031Eh
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	-1825.70665715	Eh
Nuclear Repulsion	2452.13313538	Eh
Electronic Energy	-4277.83979253	Eh
One Electron Energy	-7381.21919434	Eh
Two Electron Energy	3103.37940181	Eh
Potential Energy	-3645.42118060	Eh
Kinetic Energy	1819.71452345	Eh
Virial Ratio	2.00329290
Dispersion correction	-0.020020345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41363	3.60985	0.19623
y	6.44842	-5.54576	0.90266
z	-2.08316	2.60661	0.52344
μ [Debye]			2.69874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70665715	Eh
Final Single Point Energy	-1825.7266775
CPCM Dielectric	-0.03507031	Eh
Nuclear Repulsion	2452.13313538	Eh
Dispersion correction	-0.020020345	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License