pyrazophos_CONF216_gas

Title:	pyrazophos_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397769
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_CONF216_gas
S	3.511168	0.473951	-1.733172
P	3.456976	-0.007960	0.115376
O	2.114260	0.390726	0.938076
O	4.554697	0.635296	1.068363
O	3.542771	-1.557303	0.472595
O	-5.821474	-0.051622	-0.113138
O	-4.986407	1.652142	1.055391
N	-1.199458	0.347327	0.472026
N	-1.923718	-1.297252	-1.075517
N	-0.100768	0.846023	1.041159
C	-0.935046	-0.686978	-0.415132
C	-3.481922	0.135887	0.040072
C	-2.449045	0.755771	0.693792
C	-3.160492	-0.926451	-0.877057
C	0.865722	0.121623	0.518277
C	0.431829	-0.851801	-0.395316
C	-4.182818	-1.671216	-1.680308
C	-4.824493	0.668403	0.380611
C	5.113060	1.934510	0.824984
C	4.339008	-2.466633	-0.296817
C	-7.154468	0.380555	0.177489
C	4.139153	3.054998	1.110652
C	5.823990	-2.245791	-0.115806
C	-8.104284	-0.587004	-0.486561
H	-2.585878	1.567779	1.393773
H	1.008064	-1.555910	-0.967119
H	-4.794925	-1.001864	-2.282955
H	-3.661214	-2.360390	-2.338976
H	-4.860588	-2.238948	-1.044138
H	5.470861	1.986404	-0.206118
H	5.976489	1.990537	1.486490
H	4.063067	-2.386385	-1.351182
H	4.047282	-3.454780	0.056144
H	-7.306440	0.402253	1.258742
H	-7.302913	1.397202	-0.192752
H	4.656360	4.010660	1.019784
H	3.731794	2.985044	2.118175
H	3.311172	3.061341	0.402318
H	6.103656	-2.257394	0.936859
H	6.147178	-1.300910	-0.552250
H	6.370610	-3.043108	-0.619833
H	-9.131335	-0.288008	-0.279016
H	-7.973565	-0.600266	-1.568293
H	-7.970901	-1.601387	-0.111371

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	1.911100
P2	O5	1.592303
P2	O3	1.624399
P2	O4	1.589640
O3	C15	1.344431
O4	C19	1.434908
O5	C20	1.432784
O6	C18	1.325215
O6	C21	1.431123
O7	C18	1.203863
N8	C13	1.333220
N8	N10	1.334065
N8	C11	1.388074
N9	C11	1.336419
N9	C14	1.306327
N10	C15	1.316155
C11	C16	1.376919
C12	C13	1.370562
C12	C18	1.483926
C12	C14	1.439793
C13	H25	1.080765
C14	C17	1.498345
C15	C16	1.403734
C16	H26	1.074605
C17	H29	1.089222
C17	H28	1.086681
C17	H27	1.088986
C19	H30	1.092651
C19	H31	1.089146
C19	C22	1.511818
C20	C23	1.512186
C20	H32	1.092826
C20	H33	1.089091
C21	H35	1.092101
C21	H34	1.092096
C21	C24	1.509730
C22	H36	1.090436
C22	H37	1.089008
C22	H38	1.089647
C23	H39	1.089243
C23	H40	1.089832
C23	H41	1.090207
C24	H44	1.089739
C24	H42	1.089636
C24	H43	1.089682

Total SCF energy

	Value	Units
Total Energy	-1825.68866361	Eh
Nuclear Repulsion	2440.95720810	Eh
Electronic Energy	-4266.64587171	Eh
One Electron Energy	-7357.97276849	Eh
Two Electron Energy	3091.32689678	Eh
Potential Energy	-3645.45084705	Eh
Kinetic Energy	1819.76218344	Eh
Virial Ratio	2.00325673
Dispersion correction	-0.020104695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48844	7.04097	-0.44747
y	-4.25703	3.53547	-0.72156
z	-2.65403	2.57121	-0.08282
μ [Debye]			2.16834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68866361	Eh
Final Single Point Energy	-1825.70876831
Nuclear Repulsion	2440.9572081	Eh
Dispersion correction	-0.020104695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License