pyrazophos_CONF3_gas

Title:	pyrazophos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397743
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_CONF3_gas
S	2.677838	2.100394	0.797508
P	3.133046	0.355530	0.167329
O	2.309198	-0.899566	0.827759
O	4.609299	-0.159538	0.460633
O	2.985233	0.041835	-1.381951
O	-4.243957	0.959743	-1.420614
O	-5.633060	-0.566865	-0.573784
N	-0.987927	-0.667311	0.163853
N	-2.242617	-2.268800	1.380037
N	0.261203	-0.242872	-0.041952
C	-1.064163	-1.720168	1.065898
C	-3.303651	-0.696500	-0.083427
C	-2.084539	-0.153903	-0.394565
C	-3.335841	-1.801394	0.840249
C	0.979079	-1.020163	0.741533
C	0.233143	-1.964756	1.460044
C	-4.604798	-2.479938	1.249056
C	-4.522330	-0.125659	-0.699041
C	5.367576	0.298521	1.587242
C	2.679839	1.052555	-2.349188
C	-5.336026	1.624517	-2.062359
C	4.864152	-0.254230	2.901741
C	3.911525	1.828646	-2.756281
C	-4.780565	2.830498	-2.781054
H	-1.932912	0.675848	-1.068286
H	0.583310	-2.706448	2.154844
H	-5.122024	-2.915321	0.395501
H	-4.360634	-3.266148	1.958338
H	-5.304074	-1.785238	1.712474
H	5.367016	1.390831	1.604712
H	6.384557	-0.037071	1.388536
H	1.909751	1.718420	-1.955337
H	2.257792	0.511502	-3.195151
H	-5.827634	0.941753	-2.758882
H	-6.077492	1.918938	-1.316467
H	3.878547	0.138041	3.150936
H	5.546109	0.039827	3.700180
H	4.813129	-1.342216	2.884918
H	4.695139	1.167806	-3.125390
H	4.306503	2.408038	-1.921918
H	3.656840	2.528125	-3.553193
H	-4.056418	2.546182	-3.544036
H	-5.592267	3.363693	-3.275362
H	-4.299975	3.522735	-2.090182

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	1.910207
P2	O5	1.587615
P2	O4	1.590800
P2	O3	1.640171
O3	C15	1.338355
O4	C19	1.433196
O5	C20	1.431911
O6	C21	1.430516
O6	C18	1.332763
O7	C18	1.201696
N8	N10	1.335227
N8	C13	1.333408
N8	C11	1.388526
N9	C11	1.337324
N9	C14	1.305748
N10	C15	1.316577
C11	C16	1.377744
C12	C13	1.370202
C12	C14	1.440488
C12	C18	1.479871
C13	H25	1.079526
C14	C17	1.495927
C15	C16	1.401761
C16	H26	1.074928
C17	H28	1.086657
C17	H29	1.089198
C17	H27	1.088870
C19	H30	1.092450
C19	H31	1.089200
C19	C22	1.512242
C20	H32	1.091572
C20	H33	1.089273
C20	C23	1.511652
C21	H35	1.092159
C21	C24	1.509785
C21	H34	1.092241
C22	H37	1.090431
C22	H36	1.089675
C22	H38	1.089312
C23	H41	1.090506
C23	H39	1.089496
C23	H40	1.089892
C24	H44	1.089708
C24	H42	1.089663
C24	H43	1.089724

Total SCF energy

	Value	Units
Total Energy	-1825.69002023	Eh
Nuclear Repulsion	2478.12486679	Eh
Electronic Energy	-4303.81488702	Eh
One Electron Energy	-7432.46798874	Eh
Two Electron Energy	3128.65310172	Eh
Potential Energy	-3645.46041335	Eh
Kinetic Energy	1819.77039311	Eh
Virial Ratio	2.00325295
Dispersion correction	-0.019508596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62201	2.62815	0.00614
y	9.56621	-8.97350	0.59271
z	-8.21742	7.34913	-0.86829
μ [Debye]			2.67223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69002023	Eh
Final Single Point Energy	-1825.70952883
Nuclear Repulsion	2478.12486679	Eh
Dispersion correction	-0.019508596	Eh

Report data

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