pyrazophos_CONF11_octanol

Title:	pyrazophos_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397729
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_CONF11_octanol
S	2.728379	2.333122	0.776377
P	3.183063	0.532926	0.307051
O	2.325904	-0.645739	1.055167
O	4.640895	0.034081	0.685256
O	3.052377	0.071516	-1.202038
O	-4.102747	0.612340	-1.875719
O	-5.564460	-0.489291	-0.597585
N	-0.942099	-0.551740	0.220306
N	-2.199717	-2.149652	1.432649
N	0.300467	-0.086391	0.067202
C	-1.029046	-1.562887	1.162859
C	-3.230386	-0.702261	-0.171996
C	-2.018702	-0.122235	-0.439986
C	-3.278180	-1.755331	0.805930
C	1.000872	-0.806742	0.916399
C	0.253124	-1.743277	1.639289
C	-4.536296	-2.478408	1.158065
C	-4.428065	-0.201520	-0.882572
C	5.393039	0.557462	1.796968
C	3.045439	0.962907	-2.335791
C	-5.148704	1.268525	-2.609292
C	4.877913	0.072341	3.129380
C	1.882038	0.618116	-3.229034
C	-5.669040	2.489546	-1.887063
H	-1.858222	0.675492	-1.150543
H	0.595437	-2.440443	2.384887
H	-5.261923	-1.816766	1.630410
H	-5.015722	-2.908222	0.278962
H	-4.300232	-3.281895	1.851929
H	5.393984	1.648106	1.749406
H	6.411410	0.213455	1.625220
H	3.997183	0.834191	-2.852065
H	2.982720	1.998534	-1.997146
H	-4.680332	1.551571	-3.550533
H	-5.950380	0.564359	-2.835246
H	3.885761	0.464727	3.354579
H	5.551463	0.419951	3.913502
H	4.844260	-1.016149	3.177000
H	1.911498	1.254192	-4.114042
H	0.930174	0.785258	-2.725121
H	1.923360	-0.419042	-3.562839
H	-4.867177	3.197276	-1.675102
H	-6.396181	2.993545	-2.524720
H	-6.168134	2.238856	-0.951577

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	1.915127
P2	O3	1.638185
P2	O5	1.583454
P2	O4	1.586556
O3	C15	1.341972
O4	C19	1.440678
O5	C20	1.442228
O6	C18	1.324591
O6	C21	1.436222
O7	C18	1.206409
N8	N10	1.335650
N8	C11	1.385057
N8	C13	1.333992
N9	C11	1.336993
N9	C14	1.308185
N10	C15	1.315526
C11	C16	1.379669
C12	C18	1.479897
C12	C14	1.437908
C12	C13	1.369827
C13	H25	1.080284
C14	C17	1.493216
C15	C16	1.399570
C16	H26	1.076631
C17	H27	1.089685
C17	H29	1.087550
C17	H28	1.089684
C19	H30	1.091681
C19	H31	1.088539
C19	C22	1.508648
C20	H33	1.091392
C20	H32	1.090378
C20	C23	1.506740
C21	C24	1.511045
C21	H34	1.088771
C21	H35	1.090683
C22	H36	1.090434
C22	H37	1.090573
C22	H38	1.090051
C23	H39	1.090275
C23	H40	1.089913
C23	H41	1.090335
C24	H43	1.090576
C24	H42	1.090318
C24	H44	1.089529

Solvation input


CPCM Dielectric	-0.02836093Eh
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	-1825.71238133	Eh
Nuclear Repulsion	2482.92869818	Eh
Electronic Energy	-4308.64107952	Eh
One Electron Energy	-7442.77716560	Eh
Two Electron Energy	3134.13608608	Eh
Potential Energy	-3645.44309944	Eh
Kinetic Energy	1819.73071810	Eh
Virial Ratio	2.00328711
Dispersion correction	-0.019875284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19710	8.37464	0.17754
y	5.39902	-4.87590	0.52312
z	-8.18651	6.72937	-1.45714
μ [Debye]			3.96100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71238133	Eh
Final Single Point Energy	-1825.73225662
CPCM Dielectric	-0.02836093	Eh
Nuclear Repulsion	2482.92869818	Eh
Dispersion correction	-0.019875284	Eh

Report data

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