pyrazophos_CONF244_octanol

Title:	pyrazophos_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397703
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_CONF244_octanol
S	3.106963	1.149709	1.725112
P	3.265481	0.024116	0.184825
O	1.964857	-0.005395	-0.798571
O	3.473864	-1.531950	0.415033
O	4.392202	0.361168	-0.876316
O	-5.059363	1.208198	-1.297777
O	-6.022105	-0.201166	0.140780
N	-1.363487	0.036125	-0.399535
N	-2.107876	-1.197600	1.479935
N	-0.251947	0.398830	-1.047527
C	-1.111064	-0.756114	0.705845
C	-3.648490	-0.073049	0.033471
C	-2.610251	0.376260	-0.738862
C	-3.341828	-0.885233	1.181006
C	0.705157	-0.177446	-0.352575
C	0.258191	-0.915345	0.751405
C	-4.385092	-1.409282	2.113203
C	-5.032780	0.285498	-0.349278
C	4.236509	-2.065175	1.518758
C	4.770360	1.705529	-1.244377
C	-6.331223	1.636085	-1.815648
C	5.716896	-1.811220	1.380178
C	6.266835	1.758730	-1.402687
C	-6.881199	0.681652	-2.849316
H	-2.714751	0.989801	-1.621974
H	0.823694	-1.478142	1.473989
H	-5.042291	-2.125155	1.619780
H	-3.893775	-1.911066	2.943722
H	-5.013590	-0.613154	2.510822
H	4.021268	-3.131952	1.506603
H	3.849891	-1.654271	2.453341
H	4.436598	2.410396	-0.480382
H	4.260381	1.949942	-2.176823
H	-7.035483	1.790449	-0.997147
H	-6.124790	2.606668	-2.263441
H	6.100702	-2.170872	0.425443
H	6.238884	-2.348484	2.172780
H	5.967567	-0.755018	1.484866
H	6.774810	1.540859	-0.462652
H	6.556918	2.762289	-1.715406
H	6.618290	1.058910	-2.161364
H	-7.132200	-0.290860	-2.427095
H	-7.794794	1.105820	-3.268342
H	-6.178255	0.535353	-3.670022

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	1.914307
P2	O3	1.630816
P2	O5	1.584022
P2	O4	1.586745
O3	C15	1.347352
O4	C19	1.443664
O5	C20	1.444223
O6	C18	1.323530
O6	C21	1.438369
O7	C18	1.206550
N8	C11	1.383194
N8	C13	1.336134
N8	N10	1.336776
N9	C14	1.307505
N9	C11	1.337071
N10	C15	1.315713
C11	C16	1.379235
C12	C18	1.480308
C12	C14	1.438931
C12	C13	1.369787
C13	H25	1.080389
C14	C17	1.493994
C15	C16	1.401087
C16	H26	1.076412
C17	H28	1.087631
C17	H29	1.089463
C17	H27	1.089886
C19	H31	1.091678
C19	H30	1.088343
C19	C22	1.508391
C20	C23	1.505766
C20	H33	1.090537
C20	H32	1.091752
C21	H35	1.088653
C21	C24	1.510591
C21	H34	1.090759
C22	H38	1.090577
C22	H36	1.090035
C22	H37	1.090570
C23	H40	1.090446
C23	H41	1.090348
C23	H39	1.090492
C24	H43	1.090943
C24	H44	1.090455
C24	H42	1.089519

Solvation input


CPCM Dielectric	-0.02999224Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71403826	Eh
Nuclear Repulsion	2430.31688401	Eh
Electronic Energy	-4256.03092227	Eh
One Electron Energy	-7337.36651195	Eh
Two Electron Energy	3081.33558968	Eh
Potential Energy	-3645.41860348	Eh
Kinetic Energy	1819.70456522	Eh
Virial Ratio	2.00330244
Dispersion correction	-0.019576781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54542	-1.28160	0.26382
y	-0.03178	0.32591	0.29413
z	-4.87063	3.83997	-1.03066
μ [Debye]			2.80563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71403826	Eh
Final Single Point Energy	-1825.73361504
CPCM Dielectric	-0.02999224	Eh
Nuclear Repulsion	2430.31688401	Eh
Dispersion correction	-0.019576781	Eh

Report data

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