pyrazophos_CONF71_gas

Title:	pyrazophos_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397735
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_CONF71_gas
S	2.690822	1.986369	1.516170
P	3.176771	0.454837	0.485309
O	2.334528	-0.914937	0.845569
O	4.640409	-0.134334	0.659518
O	3.109615	0.536186	-1.095737
O	-4.172474	1.245853	-1.268376
O	-5.570386	-0.392525	-0.673531
N	-0.948608	-0.574921	0.167263
N	-2.229807	-2.310244	1.150427
N	0.307029	-0.137774	0.038714
C	-1.045436	-1.729362	0.932637
C	-3.257915	-0.569721	-0.134951
C	-2.032581	0.004433	-0.349737
C	-3.310590	-1.780121	0.644535
C	1.007646	-1.008961	0.736827
C	0.242193	-2.026681	1.321566
C	-4.586430	-2.505372	0.933044
C	-4.462284	0.071247	-0.707659
C	5.267696	-0.190233	1.949917
C	2.397899	1.559826	-1.808072
C	-5.237185	1.971651	-1.891310
C	6.251797	0.943719	2.115018
C	1.748891	0.940258	-3.021221
C	-5.524602	1.477236	-3.292572
H	-1.867724	0.908399	-0.916378
H	0.574898	-2.848381	1.929459
H	-5.305519	-1.871351	1.449691
H	-5.072514	-2.842755	0.018916
H	-4.358607	-3.366679	1.555256
H	5.766299	-1.158382	1.994177
H	4.521028	-0.165279	2.747575
H	3.118422	2.329137	-2.093038
H	1.651358	2.021780	-1.161222
H	-6.133630	1.929416	-1.271207
H	-4.888247	3.003450	-1.911012
H	6.769236	0.843351	3.069611
H	5.741944	1.906089	2.105755
H	7.000527	0.936022	1.323505
H	1.015690	0.190688	-2.726406
H	2.482957	0.471354	-3.676238
H	1.236192	1.714331	-3.593279
H	-5.915408	0.461212	-3.290638
H	-6.274604	2.119710	-3.755242
H	-4.631369	1.508474	-3.916248

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	1.909034
P2	O5	1.584561
P2	O3	1.647860
P2	O4	1.587359
O3	C15	1.334646
O4	C19	1.435877
O5	C20	1.435897
O6	C21	1.431237
O6	C18	1.333451
O7	C18	1.201723
N8	N10	1.335757
N8	C13	1.333393
N8	C11	1.388491
N9	C11	1.337008
N9	C14	1.305775
N10	C15	1.318026
C11	C16	1.377553
C12	C13	1.370120
C12	C14	1.440639
C12	C18	1.479642
C13	H25	1.079544
C14	C17	1.495658
C15	C16	1.401282
C16	H26	1.074903
C17	H29	1.086693
C17	H27	1.089034
C17	H28	1.088915
C19	H30	1.089897
C19	H31	1.092883
C19	C22	1.510483
C20	C23	1.508909
C20	H32	1.091878
C20	H33	1.090477
C21	H34	1.090837
C21	C24	1.513469
C21	H35	1.089383
C22	H38	1.089564
C22	H36	1.090442
C22	H37	1.089124
C23	H41	1.090550
C23	H40	1.089849
C23	H39	1.089199
C24	H44	1.089868
C24	H43	1.090568
C24	H42	1.088594

Total SCF energy

	Value	Units
Total Energy	-1825.68966851	Eh
Nuclear Repulsion	2481.86855476	Eh
Electronic Energy	-4307.55822327	Eh
One Electron Energy	-7439.80820788	Eh
Two Electron Energy	3132.24998460	Eh
Potential Energy	-3645.45560178	Eh
Kinetic Energy	1819.76593327	Eh
Virial Ratio	2.00325522
Dispersion correction	-0.019988802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95807	6.65001	-0.30806
y	6.39969	-5.94204	0.45765
z	-12.58165	11.69629	-0.88536
μ [Debye]			2.65153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68966851	Eh
Final Single Point Energy	-1825.70965732
Nuclear Repulsion	2481.86855476	Eh
Dispersion correction	-0.019988802	Eh

Report data

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