pyrazophos_CONF64_gas

Title:	pyrazophos_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397737
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_CONF64_gas
S	3.103537	0.644548	-1.877295
P	3.223202	0.043437	-0.066876
O	2.289784	-1.234273	0.346531
O	2.884007	1.059582	1.102540
O	4.627113	-0.541009	0.401732
O	-4.214992	1.712088	-0.399950
O	-5.664629	0.030542	-0.147931
N	-1.008406	-0.580925	0.097291
N	-2.311044	-2.542149	0.370107
N	0.254715	-0.150016	0.079039
C	-1.114457	-1.948073	0.315747
C	-3.328866	-0.406793	-0.011417
C	-2.091671	0.179780	-0.065482
C	-3.393592	-1.828295	0.217075
C	0.953106	-1.246387	0.282138
C	0.179463	-2.405175	0.436640
C	-4.683222	-2.582842	0.294029
C	-4.533452	0.434692	-0.185882
C	2.891240	2.482491	0.920166
C	5.532731	-1.178841	-0.509571
C	-5.281606	2.649223	-0.580047
C	1.509712	3.004555	0.605033
C	6.612796	-0.217863	-0.948075
C	-5.859886	3.119918	0.737256
H	-1.915668	1.231757	-0.232246
H	0.510773	-3.412668	0.612077
H	-5.314447	-2.221378	1.104643
H	-5.266140	-2.482574	-0.620035
H	-4.456237	-3.632440	0.460350
H	3.594096	2.761288	0.131640
H	3.263894	2.890423	1.859615
H	4.996515	-1.570299	-1.377030
H	5.950980	-2.025611	0.034811
H	-4.826649	3.479652	-1.118991
H	-6.057618	2.218838	-1.214670
H	0.793834	2.714441	1.372864
H	1.159888	2.626566	-0.353538
H	1.539049	4.093822	0.557370
H	7.332400	-0.736833	-1.582076
H	7.150972	0.190729	-0.093160
H	6.189445	0.604648	-1.523218
H	-6.354024	2.311487	1.273147
H	-5.090021	3.547287	1.379482
H	-6.602889	3.895231	0.548139

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	1.911353
P2	O3	1.635456
P2	O5	1.591269
P2	O4	1.585919
O3	C15	1.338283
O4	C19	1.434567
O5	C20	1.434380
O6	C18	1.333785
O6	C21	1.431196
O7	C18	1.201807
N8	N10	1.334725
N8	C13	1.333653
N8	C11	1.388547
N9	C11	1.337050
N9	C14	1.305725
N10	C15	1.315686
C11	C16	1.377602
C12	C13	1.370271
C12	C14	1.441203
C12	C18	1.479717
C13	H25	1.079557
C14	C17	1.496131
C15	C16	1.401850
C16	H26	1.074982
C17	H27	1.089126
C17	H29	1.086665
C17	H28	1.088742
C19	C22	1.510126
C19	H31	1.089883
C19	H30	1.092478
C20	H33	1.090093
C20	C23	1.510730
C20	H32	1.092361
C21	H34	1.089522
C21	H35	1.090950
C21	C24	1.513687
C22	H36	1.089134
C22	H38	1.090704
C22	H37	1.088169
C23	H40	1.089707
C23	H39	1.090466
C23	H41	1.089284
C24	H43	1.089858
C24	H44	1.090380
C24	H42	1.088537

Total SCF energy

	Value	Units
Total Energy	-1825.68849493	Eh
Nuclear Repulsion	2478.25529597	Eh
Electronic Energy	-4303.94379090	Eh
One Electron Energy	-7432.74645076	Eh
Two Electron Energy	3128.80265987	Eh
Potential Energy	-3645.45777585	Eh
Kinetic Energy	1819.76928092	Eh
Virial Ratio	2.00325273
Dispersion correction	-0.020002779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19314	6.14385	-0.04928
y	14.93010	-13.84277	1.08733
z	1.97279	-1.66978	0.30301
μ [Debye]			2.87181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68849493	Eh
Final Single Point Energy	-1825.70849771
Nuclear Repulsion	2478.25529597	Eh
Dispersion correction	-0.020002779	Eh

Report data

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