pyrazophos_CONF226_octanol

Title:	pyrazophos_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397708
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_CONF226_octanol
S	5.196010	0.006177	-0.145763
P	3.341123	0.406286	0.100083
O	2.451149	-0.833204	-0.501705
O	2.756938	1.717581	-0.571672
O	2.805016	0.635567	1.575248
O	-4.261519	1.529454	0.514437
O	-5.580772	-0.216764	0.077977
N	-0.897007	-0.428504	-0.260537
N	-2.056497	-2.324170	-1.074456
N	0.336349	0.052332	-0.070507
C	-0.904570	-1.695359	-0.817861
C	-3.224207	-0.419202	-0.211626
C	-2.031596	0.207689	0.037971
C	-3.189879	-1.735900	-0.791106
C	1.109673	-0.916909	-0.511317
C	0.420232	-2.036831	-0.992285
C	-4.421551	-2.516162	-1.115912
C	-4.482565	0.280228	0.134463
C	3.236918	2.236486	-1.829627
C	3.339039	-0.065819	2.717555
C	-5.373711	2.334619	0.941868
C	2.826650	1.389914	-3.008953
C	2.953172	-1.524090	2.744886
C	-5.746849	2.066560	2.380749
H	-1.926422	1.191506	0.472070
H	0.824373	-2.947042	-1.401582
H	-5.001064	-2.743821	-0.221552
H	-5.077548	-1.974925	-1.797083
H	-4.131349	-3.452830	-1.586281
H	4.321892	2.349314	-1.780993
H	2.799488	3.231102	-1.896096
H	2.924485	0.461343	3.575040
H	4.423714	0.057260	2.740023
H	-5.025731	3.359078	0.819991
H	-6.222926	2.189716	0.273064
H	3.318958	0.416823	-3.013359
H	3.117678	1.904861	-3.925577
H	1.747139	1.239346	-3.040535
H	1.873136	-1.656493	2.674644
H	3.279906	-1.953440	3.692803
H	3.430994	-2.095618	1.948435
H	-6.525172	2.769485	2.681005
H	-6.136577	1.059859	2.529005
H	-4.895262	2.212304	3.045972

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	1.913409
P2	O4	1.584936
P2	O5	1.586219
P2	O3	1.640286
O3	C15	1.344119
O4	C19	1.442946
O5	C20	1.442910
O6	C21	1.438040
O6	C18	1.324314
O7	C18	1.206752
N8	C13	1.334594
N8	N10	1.337341
N8	C11	1.384048
N9	C14	1.308015
N9	C11	1.337229
N10	C15	1.315968
C11	C16	1.379176
C12	C13	1.370260
C12	C14	1.438982
C12	C18	1.480691
C13	H25	1.080463
C14	C17	1.493762
C15	C16	1.400316
C16	H26	1.076726
C17	H29	1.087571
C17	H28	1.089616
C17	H27	1.089745
C19	H30	1.091908
C19	C22	1.508580
C19	H31	1.088588
C20	H33	1.091867
C20	C23	1.508706
C20	H32	1.088593
C21	C24	1.510452
C21	H34	1.088788
C21	H35	1.090624
C22	H37	1.090902
C22	H36	1.090547
C22	H38	1.090418
C23	H39	1.090386
C23	H40	1.090708
C23	H41	1.090547
C24	H44	1.090396
C24	H42	1.090891
C24	H43	1.089640

Solvation input


CPCM Dielectric	-0.03048872Eh
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	-1825.71251858	Eh
Nuclear Repulsion	2495.08453527	Eh
Electronic Energy	-4320.79705386	Eh
One Electron Energy	-7466.72225258	Eh
Two Electron Energy	3145.92519872	Eh
Potential Energy	-3645.40943667	Eh
Kinetic Energy	1819.69691809	Eh
Virial Ratio	2.00330583
Dispersion correction	-0.020715177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50722	14.02136	-1.48585
y	5.06992	-3.67122	1.39870
z	5.43959	-4.80141	0.63818
μ [Debye]			5.43457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71251858	Eh
Final Single Point Energy	-1825.73323376
CPCM Dielectric	-0.03048872	Eh
Nuclear Repulsion	2495.08453527	Eh
Dispersion correction	-0.020715177	Eh

Report data

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