pyrazophos_CONF7_gas

Title:	pyrazophos_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397736
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_CONF7_gas
S	2.836513	2.091966	0.974369
P	3.253009	0.394555	0.203765
O	2.392910	-0.895370	0.727619
O	4.713540	-0.175487	0.482522
O	3.119353	0.210736	-1.366075
O	-4.183396	1.224336	-1.205535
O	-5.560648	-0.403658	-0.537588
N	-0.914799	-0.564472	0.162558
N	-2.160177	-2.279488	1.223468
N	0.333425	-0.127753	-0.020320
C	-0.983185	-1.706246	0.949538
C	-3.232857	-0.563819	-0.060152
C	-2.015846	0.005255	-0.328477
C	-3.258041	-1.756455	0.747849
C	1.059495	-0.988431	0.660120
C	0.319163	-1.998537	1.290912
C	-4.524995	-2.467943	1.103406
C	-4.455126	0.062024	-0.611411
C	5.479193	0.202854	1.632832
C	3.095548	1.311648	-2.284276
C	-5.263904	1.935063	-1.818444
C	4.952060	-0.398466	2.915997
C	1.678603	1.672186	-2.661067
C	-5.576740	1.415829	-3.205017
H	-1.868709	0.896791	-0.919140
H	0.676074	-2.812324	1.895813
H	-5.224566	-1.815531	1.623929
H	-5.043114	-2.832467	0.217651
H	-4.278082	-3.310236	1.744057
H	5.511716	1.292398	1.704780
H	6.486804	-0.153175	1.421576
H	3.664732	0.978564	-3.152188
H	3.609532	2.175722	-1.857229
H	-6.147444	1.899463	-1.179760
H	-4.920137	2.967894	-1.862767
H	3.975183	0.008178	3.176171
H	5.635094	-0.160098	3.731860
H	4.872898	-1.482729	2.847227
H	1.694591	2.452205	-3.423281
H	1.130128	2.043055	-1.797393
H	1.146027	0.811705	-3.064273
H	-5.958475	0.396708	-3.178464
H	-6.342030	2.044339	-3.661679
H	-4.697382	1.444419	-3.848146

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	1.910106
P2	O5	1.586206
P2	O4	1.592421
P2	O3	1.636490
O3	C15	1.338362
O4	C19	1.432683
O5	C20	1.433760
O6	C21	1.431184
O6	C18	1.333338
O7	C18	1.201869
N8	N10	1.335002
N8	C13	1.333420
N8	C11	1.388403
N9	C11	1.337518
N9	C14	1.305788
N10	C15	1.315653
C11	C16	1.377708
C12	C13	1.370022
C12	C14	1.440792
C12	C18	1.479698
C13	H25	1.079522
C14	C17	1.495931
C15	C16	1.402250
C16	H26	1.074960
C17	H29	1.086673
C17	H27	1.089029
C17	H28	1.088984
C19	H31	1.089342
C19	C22	1.511942
C19	H30	1.092401
C20	H33	1.092324
C20	H32	1.090040
C20	C23	1.509865
C21	H34	1.090792
C21	C24	1.513293
C21	H35	1.089440
C22	H37	1.090407
C22	H36	1.089651
C22	H38	1.089322
C23	H39	1.090713
C23	H41	1.089330
C23	H40	1.088256
C24	H44	1.089818
C24	H43	1.090520
C24	H42	1.088593

Total SCF energy

	Value	Units
Total Energy	-1825.68882640	Eh
Nuclear Repulsion	2489.44612194	Eh
Electronic Energy	-4315.13494834	Eh
One Electron Energy	-7455.14196330	Eh
Two Electron Energy	3140.00701496	Eh
Potential Energy	-3645.46096722	Eh
Kinetic Energy	1819.77214082	Eh
Virial Ratio	2.00325133
Dispersion correction	-0.020224456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79503	8.73823	-0.05681
y	5.77090	-5.21381	0.55709
z	-9.05653	8.21859	-0.83794
μ [Debye]			2.56169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6888264	Eh
Final Single Point Energy	-1825.70905086
Nuclear Repulsion	2489.44612194	Eh
Dispersion correction	-0.020224456	Eh

Report data

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