pyrazophos_CONF275_octanol

Title:	pyrazophos_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397685
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_CONF275_octanol
S	3.510924	1.537371	-1.105740
P	3.534782	0.009695	0.049831
O	2.213650	-0.943913	-0.004920
O	3.604113	0.253774	1.614466
O	4.662085	-1.078450	-0.193353
O	-5.741283	0.065051	-0.143605
O	-4.877534	-1.836441	-0.924678
N	-1.117184	-0.610219	-0.091834
N	-1.898923	1.404771	0.873097
N	0.006153	-1.283117	-0.359114
C	-0.886757	0.599960	0.537004
C	-3.412496	-0.202861	-0.046516
C	-2.356939	-1.011660	-0.377305
C	-3.129621	1.048927	0.604919
C	0.950159	-0.494706	0.109673
C	0.481626	0.694207	0.684595
C	-4.177725	2.028493	1.025872
C	-4.742580	-0.746001	-0.419243
C	4.451035	1.250032	2.225852
C	5.206731	-1.366944	-1.499394
C	-7.083099	-0.339869	-0.469188
C	3.698915	1.890248	3.362167
C	4.242506	-2.126062	-2.376019
C	-7.420325	-0.062485	-1.914917
H	-2.459342	-1.970049	-0.866764
H	1.032443	1.500621	1.136429
H	-3.691011	2.875832	1.503461
H	-4.753089	2.397416	0.177405
H	-4.881527	1.592842	1.734431
H	4.744972	1.997344	1.485726
H	5.353105	0.746943	2.575807
H	6.098912	-1.957492	-1.298337
H	5.519595	-0.433860	-1.972016
H	-7.231893	-1.389979	-0.215061
H	-7.709804	0.256458	0.191857
H	3.388401	1.154635	4.104648
H	2.816571	2.422738	3.006155
H	4.348290	2.611596	3.858872
H	3.893010	-3.039761	-1.895178
H	4.756561	-2.408585	-3.295786
H	3.377451	-1.524984	-2.658524
H	-6.839133	-0.676166	-2.602308
H	-8.474678	-0.287514	-2.080592
H	-7.262975	0.987053	-2.165246

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	1.915648
P2	O4	1.585075
P2	O5	1.585563
P2	O3	1.630262
O3	C15	1.345856
O4	C19	1.443468
O5	C20	1.444165
O6	C18	1.315747
O6	C21	1.438901
O7	C18	1.209436
N8	C13	1.334032
N8	N10	1.336457
N8	C11	1.383137
N9	C14	1.308878
N9	C11	1.336099
N10	C15	1.316245
C11	C16	1.379543
C12	C18	1.484267
C12	C13	1.370320
C12	C14	1.439222
C13	H25	1.081002
C14	C17	1.495083
C15	C16	1.401275
C16	H26	1.076038
C17	H27	1.087642
C17	H29	1.089580
C17	H28	1.089516
C19	H31	1.090549
C19	H30	1.092090
C19	C22	1.505581
C20	H32	1.088650
C20	C23	1.508132
C20	H33	1.091742
C21	C24	1.510230
C21	H34	1.090620
C21	H35	1.088736
C22	H38	1.090297
C22	H37	1.090331
C22	H36	1.090332
C23	H40	1.090891
C23	H41	1.090607
C23	H39	1.090047
C24	H44	1.090392
C24	H42	1.089447
C24	H43	1.090755

Solvation input


CPCM Dielectric	-0.03019392Eh
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	-1825.71259919	Eh
Nuclear Repulsion	2442.14316393	Eh
Electronic Energy	-4267.85576312	Eh
One Electron Energy	-7361.10358210	Eh
Two Electron Energy	3093.24781898	Eh
Potential Energy	-3645.41761195	Eh
Kinetic Energy	1819.70501276	Eh
Virial Ratio	2.00330141
Dispersion correction	-0.019841809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.72736	9.99215	-0.73520
y	4.20894	-3.59425	0.61469
z	0.88214	-0.16747	0.71467
μ [Debye]			3.03862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71259919	Eh
Final Single Point Energy	-1825.732441
CPCM Dielectric	-0.03019392	Eh
Nuclear Repulsion	2442.14316393	Eh
Dispersion correction	-0.019841809	Eh

Report data

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