pyrazophos_CONF14_octanol

Title:	pyrazophos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397726
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_CONF14_octanol
S	2.527729	2.026854	1.689011
P	3.083837	0.441063	0.772268
O	2.263768	-0.932306	1.130962
O	4.504934	-0.164543	1.139407
O	3.090683	0.460883	-0.815923
O	-4.069869	0.967958	-1.692843
O	-5.540843	-0.465937	-0.819078
N	-0.949271	-0.698767	0.127665
N	-2.225133	-2.562033	0.835136
N	0.287088	-0.193046	0.170818
C	-1.056524	-1.914145	0.782173
C	-3.218180	-0.757148	-0.385756
C	-2.005882	-0.121993	-0.448327
C	-3.284262	-2.028871	0.283138
C	0.960155	-1.089415	0.860569
C	0.202167	-2.189997	1.275940
C	-4.539902	-2.831255	0.382731
C	-4.403435	-0.094148	-0.974831
C	5.625712	0.675348	1.485193
C	2.429410	1.445790	-1.635523
C	-5.116718	1.779027	-2.253400
C	6.133523	1.487788	0.318629
C	1.893400	0.763352	-2.867090
C	-5.676018	2.754710	-1.244318
H	-1.830304	0.832509	-0.923486
H	0.520550	-3.045966	1.846122
H	-4.312231	-3.784915	0.853497
H	-5.295457	-2.323085	0.981331
H	-4.978435	-3.021843	-0.596437
H	6.386875	-0.018886	1.836219
H	5.346761	1.319640	2.321213
H	3.165809	2.208464	-1.893606
H	1.627665	1.926928	-1.076096
H	-4.637110	2.308718	-3.074776
H	-5.898026	1.146513	-2.676078
H	5.420789	2.252707	0.007229
H	6.371121	0.858447	-0.539109
H	7.047958	2.000143	0.620314
H	1.141037	0.016970	-2.611001
H	2.685294	0.279724	-3.439817
H	1.424401	1.507337	-3.511741
H	-6.404082	3.397903	-1.739758
H	-6.185125	2.254242	-0.421276
H	-4.894356	3.393828	-0.833071

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	1.914264
P2	O3	1.639304
P2	O5	1.588329
P2	O4	1.587787
O3	C15	1.340598
O4	C19	1.442612
O5	C20	1.441897
O6	C21	1.438037
O6	C18	1.324718
O7	C18	1.206724
N8	N10	1.336488
N8	C13	1.334489
N8	C11	1.384568
N9	C11	1.337240
N9	C14	1.307944
N10	C15	1.316151
C11	C16	1.379929
C12	C13	1.370038
C12	C14	1.438425
C12	C18	1.480340
C13	H25	1.080591
C14	C17	1.493443
C15	C16	1.399414
C16	H26	1.076642
C17	H28	1.089689
C17	H27	1.087622
C17	H29	1.089681
C19	H30	1.088370
C19	C22	1.509570
C19	H31	1.091721
C20	C23	1.506581
C20	H32	1.091129
C20	H33	1.089609
C21	C24	1.510967
C21	H34	1.088694
C21	H35	1.090492
C22	H36	1.090899
C22	H38	1.090740
C22	H37	1.090063
C23	H41	1.090435
C23	H40	1.090417
C23	H39	1.090283
C24	H44	1.090225
C24	H43	1.089521
C24	H42	1.090521

Solvation input


CPCM Dielectric	-0.02822547Eh
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	-1825.71221802	Eh
Nuclear Repulsion	2488.95211920	Eh
Electronic Energy	-4314.66433722	Eh
One Electron Energy	-7454.50238749	Eh
Two Electron Energy	3139.83805027	Eh
Potential Energy	-3645.42420505	Eh
Kinetic Energy	1819.71198703	Eh
Virial Ratio	2.00329735
Dispersion correction	-0.020488875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54765	5.66177	0.11412
y	11.41930	-10.18080	1.23850
z	-15.12874	13.17670	-1.95204
μ [Debye]			5.88325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71221802	Eh
Final Single Point Energy	-1825.7327069
CPCM Dielectric	-0.02822547	Eh
Nuclear Repulsion	2488.9521192	Eh
Dispersion correction	-0.020488875	Eh

Report data

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