pyrazophos_CONF240_gas

Title:	pyrazophos_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397762
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_CONF240_gas
S	3.466212	-0.094258	-1.920809
P	3.299301	0.147318	-0.032883
O	1.880582	0.714597	0.515348
O	4.279394	1.190315	0.655881
O	3.461453	-1.140049	0.885978
O	-5.230750	0.955234	0.863112
O	-5.976974	-0.772048	-0.342575
N	-1.397998	0.107018	0.252885
N	-1.909113	-1.959755	-0.792026
N	-0.371201	0.874494	0.623627
C	-1.005413	-1.074325	-0.359693
C	-3.633995	-0.487156	-0.022758
C	-2.688919	0.398709	0.423635
C	-3.181093	-1.704292	-0.646348
C	0.679040	0.176473	0.246526
C	0.371627	-1.045602	-0.372000
C	-4.118036	-2.755900	-1.150993
C	-5.065990	-0.146806	0.130443
C	4.570783	2.474647	0.089695
C	4.363074	-2.203367	0.554806
C	-6.560539	1.450485	1.045406
C	6.046297	2.750462	0.242891
C	5.812994	-1.811308	0.728124
C	-7.022409	2.284595	-0.130157
H	-2.905876	1.338631	0.908225
H	1.031969	-1.784697	-0.787521
H	-4.789397	-3.109336	-0.369674
H	-4.748841	-2.381158	-1.955424
H	-3.528988	-3.591071	-1.520301
H	3.970931	3.215542	0.620491
H	4.283955	2.497519	-0.964529
H	4.171530	-2.536492	-0.467991
H	4.094802	-3.013352	1.231557
H	-7.248044	0.624789	1.233225
H	-6.504752	2.056044	1.949249
H	6.353635	2.710891	1.287258
H	6.273775	3.746564	-0.136258
H	6.640108	2.032327	-0.321287
H	6.119356	-1.067463	-0.006916
H	6.443045	-2.690040	0.588594
H	6.001880	-1.413988	1.724586
H	-6.335296	3.106945	-0.327753
H	-7.121665	1.686434	-1.034295
H	-7.999786	2.714071	0.091602

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	1.910624
P2	O4	1.588339
P2	O3	1.623307
P2	O5	1.589941
O3	C15	1.343706
O4	C19	1.433521
O5	C20	1.432913
O6	C21	1.430679
O6	C18	1.333582
O7	C18	1.201901
N8	C13	1.334435
N8	C11	1.387424
N8	N10	1.334459
N9	C14	1.305533
N9	C11	1.337001
N10	C15	1.316224
C11	C16	1.377395
C12	C13	1.370107
C12	C18	1.479837
C12	C14	1.440627
C13	H25	1.079514
C14	C17	1.496131
C15	C16	1.403761
C16	H26	1.074696
C17	H27	1.089083
C17	H29	1.086681
C17	H28	1.088786
C19	C22	1.508869
C19	H31	1.092786
C19	H30	1.091097
C20	H32	1.092600
C20	C23	1.511958
C20	H33	1.089053
C21	H35	1.089379
C21	H34	1.090740
C21	C24	1.513609
C22	H37	1.089825
C22	H38	1.089324
C22	H36	1.089369
C23	H40	1.090231
C23	H41	1.089256
C23	H39	1.089700
C24	H42	1.089692
C24	H44	1.090363
C24	H43	1.088629

Total SCF energy

	Value	Units
Total Energy	-1825.68975712	Eh
Nuclear Repulsion	2429.59154907	Eh
Electronic Energy	-4255.28130619	Eh
One Electron Energy	-7335.21795946	Eh
Two Electron Energy	3079.93665327	Eh
Potential Energy	-3645.45798937	Eh
Kinetic Energy	1819.76823225	Eh
Virial Ratio	2.00325400
Dispersion correction	-0.019479405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69029	-0.58498	0.10531
y	4.39771	-3.78494	0.61277
z	2.19353	-1.39380	0.79973
μ [Debye]			2.57482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68975712	Eh
Final Single Point Energy	-1825.70923653
Nuclear Repulsion	2429.59154907	Eh
Dispersion correction	-0.019479405	Eh

Report data

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