pyrazophos_CONF148_octanol

Title:	pyrazophos_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397724
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_CONF148_octanol
S	3.227629	1.695265	1.220353
P	3.351352	0.049183	0.250633
O	2.056543	-0.334402	-0.665808
O	3.486069	-1.297364	1.079328
O	4.491233	-0.084318	-0.843776
O	-4.963069	-0.125947	-1.877487
O	-5.954773	-0.144494	0.121269
N	-1.280420	-0.258537	-0.400196
N	-2.061180	-0.389990	1.831767
N	-0.155819	-0.228838	-1.121157
C	-1.048872	-0.361114	0.960003
C	-3.577089	-0.226518	-0.013574
C	-2.522186	-0.197663	-0.888142
C	-3.291449	-0.322729	1.393387
C	0.790180	-0.321647	-0.210967
C	0.321441	-0.411515	1.106528
C	-4.352728	-0.354316	2.443597
C	-4.954584	-0.159034	-0.553534
C	4.233940	-1.391654	2.309040
C	5.032724	1.044775	-1.563586
C	-6.224836	-0.047299	-2.562190
C	5.724943	-1.329531	2.088929
C	4.085437	1.572745	-2.611620
C	-6.750798	1.367146	-2.628608
H	-2.610372	-0.125556	-1.962503
H	0.872406	-0.495830	2.027290
H	-5.025896	-1.201499	2.315425
H	-3.879068	-0.433758	3.419545
H	-4.963254	0.548262	2.428261
H	3.942169	-2.350679	2.733211
H	3.903062	-0.607719	2.993179
H	5.946114	0.665298	-2.018070
H	5.310973	1.824996	-0.852435
H	-6.011790	-0.423623	-3.561358
H	-6.946447	-0.721865	-2.099656
H	6.058193	-2.078708	1.370749
H	6.226856	-1.529208	3.036431
H	6.052103	-0.346576	1.747950
H	4.596514	2.345120	-3.187687
H	3.195618	2.027203	-2.174329
H	3.775509	0.789977	-3.304231
H	-7.664697	1.375655	-3.224423
H	-6.995267	1.766995	-1.644734
H	-6.035659	2.035841	-3.108689

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	1.914484
P2	O5	1.585838
P2	O4	1.586844
P2	O3	1.632033
O3	C15	1.345629
O4	C19	1.442357
O5	C20	1.444365
O6	C18	1.324394
O6	C21	1.437727
O7	C18	1.206627
N8	C13	1.335582
N8	C11	1.383574
N8	N10	1.336186
N9	C11	1.336254
N9	C14	1.307770
N10	C15	1.316045
C11	C16	1.379046
C12	C13	1.370592
C12	C14	1.438884
C12	C18	1.481082
C13	H25	1.080383
C14	C17	1.493403
C15	C16	1.401280
C16	H26	1.076324
C17	H28	1.087722
C17	H27	1.089634
C17	H29	1.089782
C19	C22	1.508442
C19	H31	1.091824
C19	H30	1.088476
C20	H33	1.091743
C20	C23	1.508138
C20	H32	1.088503
C21	C24	1.510530
C21	H34	1.088736
C21	H35	1.090733
C22	H37	1.090664
C22	H38	1.090642
C22	H36	1.090002
C23	H39	1.090695
C23	H40	1.090657
C23	H41	1.090179
C24	H42	1.090999
C24	H44	1.090438
C24	H43	1.089795

Solvation input


CPCM Dielectric	-0.02949827Eh
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	-1825.71361235	Eh
Nuclear Repulsion	2446.04638098	Eh
Electronic Energy	-4271.75999333	Eh
One Electron Energy	-7368.88654857	Eh
Two Electron Energy	3097.12655523	Eh
Potential Energy	-3645.41830283	Eh
Kinetic Energy	1819.70469048	Eh
Virial Ratio	2.00330214
Dispersion correction	-0.019874808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03818	3.32987	0.29169
y	2.68915	-3.03114	-0.34200
z	-5.15662	4.09336	-1.06327
μ [Debye]			2.93419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71361235	Eh
Final Single Point Energy	-1825.73348716
CPCM Dielectric	-0.02949827	Eh
Nuclear Repulsion	2446.04638098	Eh
Dispersion correction	-0.019874808	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License