pyrazophos_CONF239_gas

Title:	pyrazophos_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397764
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_CONF239_gas
S	3.063911	0.038628	2.100423
P	3.290939	-0.213039	0.221788
O	2.029248	0.188009	-0.720233
O	3.584760	-1.693103	-0.287781
O	4.430685	0.624687	-0.507228
O	-4.947900	1.685438	-0.602866
O	-5.971867	-0.160275	0.127818
N	-1.299558	0.131674	-0.343221
N	-2.116341	-1.925219	0.510577
N	-0.170692	0.757509	-0.683186
C	-1.090813	-1.156520	0.130046
C	-3.596967	-0.128001	-0.050145
C	-2.530200	0.641382	-0.433327
C	-3.333304	-1.459647	0.433724
C	0.757297	-0.140398	-0.431768
C	0.270758	-1.353726	0.075260
C	-4.413582	-2.393149	0.880069
C	-4.963892	0.430292	-0.154433
C	4.355998	-2.613613	0.497703
C	4.581479	2.030992	-0.263928
C	-6.200151	2.355001	-0.777710
C	5.816638	-2.231052	0.582632
C	5.917718	2.467975	-0.810305
C	-6.862635	1.996974	-2.090694
H	-2.602500	1.649437	-0.812676
H	0.814165	-2.237959	0.354207
H	-5.121087	-2.605354	0.079962
H	-3.950641	-3.321805	1.202439
H	-4.992742	-1.977725	1.703185
H	4.233625	-3.572367	-0.004040
H	3.918387	-2.692069	1.495686
H	4.515418	2.225852	0.809476
H	3.765458	2.567271	-0.754088
H	-6.860977	2.142702	0.063877
H	-5.948228	3.414618	-0.750711
H	6.248472	-2.082771	-0.406102
H	6.369126	-3.029562	1.078050
H	5.960625	-1.322115	1.166172
H	5.992298	2.283179	-1.881025
H	6.737587	1.952213	-0.311505
H	6.044038	3.537841	-0.644457
H	-6.202628	2.195359	-2.934808
H	-7.163730	0.951429	-2.119454
H	-7.758866	2.604325	-2.220358

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	1.908965
P2	O4	1.592665
P2	O5	1.591311
P2	O3	1.624841
O3	C15	1.344962
O4	C19	1.434968
O5	C20	1.435140
O6	C21	1.430740
O6	C18	1.332944
O7	C18	1.201852
N8	C13	1.335066
N8	C11	1.388164
N8	N10	1.334760
N9	C11	1.336940
N9	C14	1.305244
N10	C15	1.315527
C11	C16	1.376869
C12	C13	1.369953
C12	C18	1.480220
C12	C14	1.441155
C13	H25	1.079494
C14	C17	1.495878
C15	C16	1.402128
C16	H26	1.074696
C17	H28	1.086572
C17	H29	1.088817
C17	H27	1.088929
C19	C22	1.512295
C19	H31	1.092533
C19	H30	1.089004
C20	H32	1.092946
C20	C23	1.508316
C20	H33	1.092585
C21	H35	1.089487
C21	H34	1.090885
C21	C24	1.513603
C22	H38	1.089687
C22	H37	1.090092
C22	H36	1.089065
C23	H41	1.089989
C23	H39	1.089107
C23	H40	1.089494
C24	H42	1.089722
C24	H44	1.090375
C24	H43	1.088416

Total SCF energy

	Value	Units
Total Energy	-1825.69034955	Eh
Nuclear Repulsion	2433.26145564	Eh
Electronic Energy	-4258.95180519	Eh
One Electron Energy	-7342.62411518	Eh
Two Electron Energy	3083.67230999	Eh
Potential Energy	-3645.45798220	Eh
Kinetic Energy	1819.76763265	Eh
Virial Ratio	2.00325466
Dispersion correction	-0.019401749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48083	-0.32469	0.15614
y	3.93497	-3.33305	0.60191
z	-4.93465	4.29280	-0.64186
μ [Debye]			2.27155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69034955	Eh
Final Single Point Energy	-1825.7097513
Nuclear Repulsion	2433.26145564	Eh
Dispersion correction	-0.019401749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License