pyrazophos_CONF145_octanol

Title:	pyrazophos_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397725
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_CONF145_octanol
S	2.393446	2.062768	2.007471
P	3.043930	0.646206	0.902429
O	2.312828	-0.814605	1.111229
O	4.523119	0.217829	1.246889
O	3.027430	0.835582	-0.674206
O	-4.158101	1.047751	-1.289611
O	-5.524661	-0.642847	-0.802793
N	-0.929385	-0.673724	0.204269
N	-2.090328	-2.659425	0.757312
N	0.278045	-0.106669	0.271104
C	-0.956732	-1.950389	0.740650
C	-3.201374	-0.808320	-0.278992
C	-2.025280	-0.105037	-0.297583
C	-3.187807	-2.135429	0.274353
C	1.015354	-1.025424	0.856889
C	0.327667	-2.201836	1.178884
C	-4.401990	-3.002382	0.337801
C	-4.419931	-0.156922	-0.809399
C	5.344347	-0.684127	0.468390
C	2.258158	1.827737	-1.387835
C	-5.242800	1.837152	-1.801004
C	6.283255	0.082319	-0.429163
C	1.690874	1.200532	-2.633868
C	-4.667550	3.160874	-2.234784
H	-1.908261	0.896199	-0.686106
H	0.706138	-3.088864	1.657470
H	-4.835134	-3.166849	-0.648403
H	-4.126137	-3.965606	0.760971
H	-5.179033	-2.561292	0.961918
H	4.726866	-1.380348	-0.102132
H	5.899514	-1.266208	1.203077
H	2.933621	2.649218	-1.630210
H	1.466781	2.218943	-0.749182
H	-5.711096	1.318026	-2.639832
H	-5.996749	1.973835	-1.022960
H	5.754890	0.608278	-1.223700
H	6.977717	-0.617009	-0.896699
H	6.871865	0.805285	0.136614
H	1.003455	0.389820	-2.393473
H	2.474839	0.813801	-3.285908
H	1.138315	1.956927	-3.192479
H	-5.466207	3.787593	-2.631051
H	-4.210757	3.693149	-1.399820
H	-3.920603	3.037985	-3.019848

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	1.910732
P2	O5	1.588053
P2	O4	1.578024
P2	O3	1.646838
O3	C15	1.338870
O4	C19	1.447066
O5	C20	1.444097
O6	C21	1.435705
O6	C18	1.323025
O7	C18	1.206895
N8	N10	1.335629
N8	C11	1.385036
N8	C13	1.332759
N9	C14	1.308542
N9	C11	1.337180
N10	C15	1.315629
C11	C16	1.380201
C12	C14	1.437913
C12	C18	1.480045
C12	C13	1.370456
C13	H25	1.080332
C14	C17	1.493276
C15	C16	1.400193
C16	H26	1.076617
C17	H28	1.087643
C17	H29	1.089898
C17	H27	1.089615
C19	C22	1.508174
C19	H30	1.091559
C19	H31	1.089401
C20	H33	1.089586
C20	H32	1.090792
C20	C23	1.505920
C21	C24	1.507089
C21	H34	1.091982
C21	H35	1.092004
C22	H36	1.089537
C22	H37	1.090838
C22	H38	1.090525
C23	H41	1.090643
C23	H40	1.090559
C23	H39	1.089765
C24	H43	1.090478
C24	H44	1.090576
C24	H42	1.089797

Solvation input


CPCM Dielectric	-0.03024887Eh
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	-1825.71267438	Eh
Nuclear Repulsion	2491.22547249	Eh
Electronic Energy	-4316.93814688	Eh
One Electron Energy	-7458.69797692	Eh
Two Electron Energy	3141.75983005	Eh
Potential Energy	-3645.42925125	Eh
Kinetic Energy	1819.71657686	Eh
Virial Ratio	2.00329507
Dispersion correction	-0.020437793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10353	4.07482	-0.02871
y	6.53017	-6.25316	0.27701
z	-20.85102	18.22052	-2.63050
μ [Debye]			6.72357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71267438	Eh
Final Single Point Energy	-1825.73311218
CPCM Dielectric	-0.03024887	Eh
Nuclear Repulsion	2491.22547249	Eh
Dispersion correction	-0.020437793	Eh

Report data

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