pyrazophos_CONF266_gas

Title:	pyrazophos_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397754
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_CONF266_gas
S	3.407504	0.647312	1.798804
P	3.307605	0.027262	-0.007405
O	1.930902	0.362492	-0.803069
O	3.413608	-1.540036	-0.254475
O	4.355590	0.611151	-1.048288
O	-5.159389	0.948906	-1.245143
O	-6.003201	-0.418053	0.302154
N	-1.376198	0.123553	-0.348698
N	-1.995373	-1.250658	1.482792
N	-0.310250	0.594464	-0.999354
C	-1.046869	-0.698336	0.718927
C	-3.640402	-0.181082	0.109660
C	-2.650057	0.379668	-0.653215
C	-3.252090	-1.020208	1.214786
C	0.701896	0.065864	-0.344891
C	0.329175	-0.750630	0.735478
C	-4.241593	-1.671436	2.128953
C	-5.053935	0.082630	-0.238386
C	4.105054	-2.414455	0.646688
C	4.755601	1.991290	-1.013557
C	-6.473649	1.268228	-1.709671
C	5.606765	-2.275909	0.548703
C	6.130718	2.125329	-0.402849
C	-6.328459	2.258207	-2.840313
H	-2.817088	1.024944	-1.502455
H	0.946634	-1.274934	1.441603
H	-4.890041	-2.364318	1.594724
H	-3.694122	-2.214417	2.894777
H	-4.894594	-0.941919	2.605912
H	3.783912	-3.415498	0.362249
H	3.766621	-2.226793	1.668574
H	4.031262	2.591511	-0.457862
H	4.743026	2.330642	-2.049112
H	-6.979173	0.359310	-2.043678
H	-7.063855	1.687280	-0.891862
H	5.941095	-1.299763	0.899977
H	5.954607	-2.417293	-0.473740
H	6.081474	-3.031173	1.175659
H	6.862974	1.522794	-0.939604
H	6.122226	1.820042	0.642844
H	6.452990	3.165876	-0.447850
H	-7.314354	2.525168	-3.219928
H	-5.839465	3.174325	-2.510249
H	-5.755116	1.840941	-3.667735

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	1.912285
P2	O4	1.590190
P2	O5	1.588281
P2	O3	1.625045
O3	C15	1.344757
O4	C19	1.433458
O5	C20	1.437358
O6	C21	1.430046
O6	C18	1.332334
O7	C18	1.201654
N8	C11	1.387005
N8	C13	1.334557
N8	N10	1.334674
N9	C14	1.305478
N9	C11	1.337239
N10	C15	1.316123
C11	C16	1.377137
C12	C14	1.440910
C12	C18	1.479444
C12	C13	1.370110
C13	H25	1.079578
C14	C17	1.496301
C15	C16	1.404557
C16	H26	1.074599
C17	H28	1.086756
C17	H29	1.089080
C17	H27	1.089023
C19	H31	1.092705
C19	H30	1.089094
C19	C22	1.511268
C20	H32	1.092579
C20	H33	1.089813
C20	C23	1.510588
C21	H34	1.092359
C21	C24	1.509798
C21	H35	1.092135
C22	H37	1.089208
C22	H36	1.089968
C22	H38	1.090342
C23	H41	1.090240
C23	H40	1.089379
C23	H39	1.089657
C24	H43	1.089647
C24	H44	1.089707
C24	H42	1.089663

Total SCF energy

	Value	Units
Total Energy	-1825.68965901	Eh
Nuclear Repulsion	2434.12281833	Eh
Electronic Energy	-4259.81247733	Eh
One Electron Energy	-7344.24305196	Eh
Two Electron Energy	3084.43057462	Eh
Potential Energy	-3645.44955284	Eh
Kinetic Energy	1819.75989383	Eh
Virial Ratio	2.00325854
Dispersion correction	-0.019520143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55584	-1.40922	0.14662
y	2.32867	-2.07863	0.25005
z	-4.33776	3.47616	-0.86160
μ [Debye]			2.31063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68965901	Eh
Final Single Point Energy	-1825.70917915
Nuclear Repulsion	2434.12281833	Eh
Dispersion correction	-0.019520143	Eh

Report data

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