pyrazophos_CONF11_gas

Title:	pyrazophos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397781
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_CONF11_gas
S	2.746119	2.268341	0.793444
P	3.238638	0.496232	0.278524
O	2.381371	-0.728279	0.950042
O	4.691476	-0.000601	0.694362
O	3.189801	0.100622	-1.255944
O	-4.067574	0.679550	-1.864286
O	-5.521049	-0.529977	-0.673312
N	-0.892236	-0.583380	0.154500
N	-2.175461	-2.092106	1.456460
N	0.359094	-0.160139	-0.038975
C	-0.992041	-1.556157	1.140274
C	-3.194060	-0.680803	-0.190176
C	-1.969797	-0.149488	-0.500299
C	-3.251940	-1.691556	0.835086
C	1.055796	-0.861981	0.830166
C	0.291900	-1.749711	1.600460
C	-4.526879	-2.353303	1.252936
C	-4.392139	-0.191558	-0.908143
C	5.386489	0.523459	1.831041
C	3.031578	1.031359	-2.333469
C	-5.125625	1.268970	-2.626196
C	4.827916	0.019611	3.142503
C	1.849677	0.628083	-3.182026
C	-5.773522	2.431552	-1.905273
H	-1.801393	0.613024	-1.245678
H	0.623680	-2.424712	2.368441
H	-5.238807	-1.635873	1.658251
H	-5.022994	-2.841718	0.415496
H	-4.295413	-3.094562	2.013015
H	5.366664	1.615259	1.798269
H	6.417851	0.199212	1.697657
H	3.957887	1.013123	-2.910136
H	2.898685	2.041126	-1.939459
H	-4.644294	1.605825	-3.543621
H	-5.865327	0.512038	-2.890596
H	3.823607	0.401624	3.324214
H	5.462731	0.362065	3.960176
H	4.797681	-1.068890	3.171451
H	1.760416	1.309613	-4.028497
H	0.929628	0.670972	-2.602602
H	1.964765	-0.381802	-3.574449
H	-5.037300	3.184606	-1.624903
H	-6.499087	2.906737	-2.566129
H	-6.302124	2.108266	-1.010529

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	1.909997
P2	O3	1.638679
P2	O5	1.585397
P2	O4	1.590755
O3	C15	1.337683
O4	C19	1.431685
O5	C20	1.432608
O6	C18	1.333560
O6	C21	1.430872
O7	C18	1.201712
N8	N10	1.335063
N8	C11	1.388527
N8	C13	1.333477
N9	C11	1.337048
N9	C14	1.305892
N10	C15	1.316580
C11	C16	1.377584
C12	C18	1.479943
C12	C14	1.440880
C12	C13	1.370143
C13	H25	1.079525
C14	C17	1.495987
C15	C16	1.401768
C16	H26	1.074941
C17	H29	1.086629
C17	H27	1.088957
C17	H28	1.089029
C19	H30	1.092472
C19	H31	1.089328
C19	C22	1.511886
C20	H33	1.092032
C20	C23	1.509825
C20	H32	1.091295
C21	C24	1.513637
C21	H34	1.089412
C21	H35	1.090877
C22	H36	1.089766
C22	H37	1.090346
C22	H38	1.089306
C23	H39	1.090396
C23	H40	1.088146
C23	H41	1.089545
C24	H43	1.090402
C24	H42	1.089826
C24	H44	1.088348

Total SCF energy

	Value	Units
Total Energy	-1825.68933302	Eh
Nuclear Repulsion	2486.34748866	Eh
Electronic Energy	-4312.03682168	Eh
One Electron Energy	-7448.89586208	Eh
Two Electron Energy	3136.85904040	Eh
Potential Energy	-3645.46095076	Eh
Kinetic Energy	1819.77161774	Eh
Virial Ratio	2.00325190
Dispersion correction	-0.019998592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.31055	9.22569	-0.08487
y	5.74829	-5.37897	0.36932
z	-7.45230	6.52064	-0.93167
μ [Debye]			2.55650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68933302	Eh
Final Single Point Energy	-1825.70933161
Nuclear Repulsion	2486.34748866	Eh
Dispersion correction	-0.019998592	Eh

Report data

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