pyrazophos_CONF19_octanol

Title:	pyrazophos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397715
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_CONF19_octanol
S	2.950262	1.093216	-1.770025
P	3.204031	0.317791	-0.037552
O	2.374915	-1.056405	0.283351
O	2.838060	1.168581	1.248401
O	4.665511	-0.203521	0.305239
O	-4.308321	1.478074	-0.183822
O	-5.656269	-0.286674	-0.009867
N	-0.966470	-0.620138	0.147431
N	-2.127798	-2.673687	0.317833
N	0.265493	-0.103048	0.132001
C	-0.974059	-1.998395	0.277993
C	-3.292377	-0.593839	0.080625
C	-2.098340	0.077533	0.046646
C	-3.260154	-2.024754	0.225993
C	1.038119	-1.160311	0.248428
C	0.351511	-2.376763	0.342727
C	-4.493156	-2.865306	0.285666
C	-4.545546	0.184835	-0.036115
C	2.853162	2.611740	1.280200
C	5.580282	-0.708310	-0.688928
C	-5.429395	2.368385	-0.312774
C	1.457080	3.164289	1.164656
C	5.183806	-2.065834	-1.212728
C	-4.884720	3.765687	-0.461535
H	-1.990188	1.147247	-0.056889
H	0.756203	-3.369170	0.445476
H	-4.203461	-3.907429	0.399523
H	-5.129372	-2.588971	1.126022
H	-5.093098	-2.769019	-0.618684
H	3.497101	3.003564	0.491016
H	3.303546	2.873831	2.236381
H	6.539553	-0.754795	-0.176810
H	5.667075	0.016551	-1.500072
H	-6.023644	2.084510	-1.183539
H	-6.063320	2.288261	0.572468
H	1.020479	2.956259	0.188851
H	1.493066	4.246387	1.292237
H	0.801705	2.759086	1.935536
H	4.264697	-2.030389	-1.797681
H	5.060139	-2.788611	-0.406810
H	5.973808	-2.431269	-1.869652
H	-5.717425	4.461716	-0.563957
H	-4.304660	4.068765	0.410532
H	-4.259412	3.863786	-1.348945

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	1.914979
P2	O4	1.584757
P2	O3	1.636712
P2	O5	1.589086
O3	C15	1.341283
O4	C19	1.443588
O5	C20	1.442216
O6	C18	1.323087
O6	C21	1.437390
O7	C18	1.206945
N8	C13	1.333429
N8	N10	1.336171
N8	C11	1.384448
N9	C14	1.308350
N9	C11	1.337430
N10	C15	1.314653
C11	C16	1.380032
C12	C13	1.370262
C12	C14	1.438641
C12	C18	1.479998
C13	H25	1.080141
C14	C17	1.493447
C15	C16	1.400028
C16	H26	1.076664
C17	H27	1.087615
C17	H28	1.089647
C17	H29	1.089518
C19	H31	1.088953
C19	C22	1.505890
C19	H30	1.091327
C20	H33	1.091289
C20	H32	1.088406
C20	C23	1.508122
C21	C24	1.507068
C21	H34	1.091764
C21	H35	1.091757
C22	H36	1.089079
C22	H37	1.090187
C22	H38	1.089937
C23	H41	1.090502
C23	H39	1.090040
C23	H40	1.089589
C24	H44	1.090014
C24	H42	1.090112
C24	H43	1.090333

Solvation input


CPCM Dielectric	-0.02868625Eh
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	-1825.71332211	Eh
Nuclear Repulsion	2484.43244512	Eh
Electronic Energy	-4310.14576723	Eh
One Electron Energy	-7445.78937053	Eh
Two Electron Energy	3135.64360331	Eh
Potential Energy	-3645.43870416	Eh
Kinetic Energy	1819.72538205	Eh
Virial Ratio	2.00329057
Dispersion correction	-0.019907290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00763	7.11575	0.10812
y	11.58381	-10.13468	1.44913
z	0.13523	0.28678	0.42201
μ [Debye]			3.84624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71332211	Eh
Final Single Point Energy	-1825.7332294
CPCM Dielectric	-0.02868625	Eh
Nuclear Repulsion	2484.43244512	Eh
Dispersion correction	-0.019907290	Eh

Report data

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