pyrazophos_CONF278_octanol

Title:	pyrazophos_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397684
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_CONF278_octanol
S	3.467633	-0.614461	-2.156172
P	3.337812	0.102130	-0.390324
O	1.925912	0.810687	0.010874
O	4.332660	1.303766	-0.135984
O	3.456711	-0.915791	0.828902
O	-5.171779	1.208423	0.251314
O	-5.938428	-0.880254	0.125421
N	-1.354802	0.162480	0.017914
N	-1.883709	-2.117238	-0.337235
N	-0.318656	0.999975	0.115543
C	-0.973248	-1.147359	-0.207652
C	-3.593056	-0.475844	-0.001115
C	-2.641285	0.502144	0.121379
C	-3.155016	-1.824409	-0.242147
C	0.723279	0.213027	-0.046653
C	0.405851	-1.136896	-0.251203
C	-4.096919	-2.970953	-0.410951
C	-5.018332	-0.099271	0.127205
C	4.456931	2.016646	1.120413
C	4.327013	-2.065109	0.810019
C	-6.501467	1.731503	0.408322
C	3.878795	3.402889	0.996980
C	5.780949	-1.688029	0.947654
C	-6.385394	3.227119	0.552805
H	-2.846437	1.547482	0.300982
H	1.055432	-1.979332	-0.413392
H	-3.522289	-3.871012	-0.617017
H	-4.693539	-3.139149	0.485154
H	-4.790958	-2.806313	-1.234778
H	5.525589	2.054245	1.328738
H	3.984172	1.461703	1.932394
H	4.150371	-2.634905	-0.104568
H	3.999813	-2.671822	1.652728
H	-7.102778	1.468038	-0.464202
H	-6.968831	1.287955	1.289755
H	2.802709	3.383519	0.827257
H	4.350854	3.962544	0.189346
H	4.059707	3.944376	1.926442
H	5.955258	-1.078634	1.834985
H	6.152840	-1.150824	0.074231
H	6.373211	-2.598588	1.047174
H	-5.803025	3.504388	1.431975
H	-5.929572	3.683907	-0.326216
H	-7.382654	3.651883	0.668544

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	1.910124
P2	O4	1.580614
P2	O3	1.629869
P2	O5	1.592737
O3	C15	1.344185
O4	C19	1.449888
O5	C20	1.441775
O6	C21	1.437475
O6	C18	1.322502
O7	C18	1.206861
N8	C13	1.334584
N8	C11	1.382802
N8	N10	1.335862
N9	C11	1.336561
N9	C14	1.308057
N10	C15	1.315760
C11	C16	1.379826
C12	C13	1.370158
C12	C18	1.479758
C12	C14	1.438264
C13	H25	1.080313
C14	C17	1.493399
C15	C16	1.401747
C16	H26	1.076085
C17	H27	1.087552
C17	H29	1.089719
C17	H28	1.089610
C19	C22	1.507032
C19	H30	1.089423
C19	H31	1.091227
C20	H32	1.091943
C20	C23	1.508331
C20	H33	1.088724
C21	C24	1.507055
C21	H35	1.091828
C21	H34	1.091919
C22	H38	1.090796
C22	H36	1.089561
C22	H37	1.090104
C23	H39	1.090460
C23	H41	1.090778
C23	H40	1.090761
C24	H42	1.090400
C24	H44	1.090114
C24	H43	1.090462

Solvation input


CPCM Dielectric	-0.03199119Eh
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	-1825.71456692	Eh
Nuclear Repulsion	2440.39318101	Eh
Electronic Energy	-4266.10774793	Eh
One Electron Energy	-7357.17640814	Eh
Two Electron Energy	3091.06866021	Eh
Potential Energy	-3645.42282531	Eh
Kinetic Energy	1819.70825839	Eh
Virial Ratio	2.00330070
Dispersion correction	-0.019920530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14431	3.04635	-0.09796
y	7.52403	-6.58170	0.94233
z	11.89478	-9.65640	2.23838
μ [Debye]			6.17816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71456692	Eh
Final Single Point Energy	-1825.73448745
CPCM Dielectric	-0.03199119	Eh
Nuclear Repulsion	2440.39318101	Eh
Dispersion correction	-0.019920530	Eh

Report data

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