pyrazophos_CONF5_gas

Title:	pyrazophos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397739
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_CONF5_gas
S	2.769014	2.194654	0.708169
P	3.251630	0.417480	0.198075
O	2.395019	-0.809020	0.861001
O	4.705597	-0.075867	0.617181
O	3.194847	0.025907	-1.338322
O	-4.079779	0.699825	-1.834051
O	-5.528335	-0.505314	-0.633349
N	-0.887863	-0.626991	0.115997
N	-2.171578	-2.113624	1.442443
N	0.365536	-0.222026	-0.098744
C	-0.985673	-1.595841	1.105841
C	-3.196232	-0.687168	-0.187518
C	-1.969376	-0.176152	-0.520571
C	-3.252066	-1.696770	0.839021
C	1.065402	-0.929295	0.762079
C	0.302849	-1.805851	1.546323
C	-4.530018	-2.337449	1.279900
C	-4.399291	-0.177644	-0.882360
C	5.399117	0.454232	1.752120
C	3.199488	1.002548	-2.388858
C	-5.142746	1.310884	-2.571645
C	4.836379	-0.039575	3.065622
C	1.796610	1.309013	-2.855931
C	-5.769857	2.468192	-1.824170
H	-1.800671	0.582423	-1.269871
H	0.637597	-2.483199	2.310962
H	-4.297395	-3.080466	2.037920
H	-5.223832	-1.608128	1.695286
H	-5.047650	-2.819880	0.452114
H	5.381115	1.545860	1.712398
H	6.430232	0.127233	1.623472
H	3.796411	0.564123	-3.188448
H	3.700162	1.915540	-2.058913
H	-4.670816	1.657654	-3.490251
H	-5.893042	0.564981	-2.837627
H	3.832258	0.345602	3.241945
H	5.469481	0.307851	3.882562
H	4.804320	-1.127801	3.102389
H	1.841307	1.984141	-3.711450
H	1.220637	1.788095	-2.066689
H	1.275492	0.402899	-3.162160
H	-6.294993	2.135423	-0.930810
H	-5.021402	3.206526	-1.536715
H	-6.494602	2.964578	-2.470288

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	1.910880
P2	O5	1.586527
P2	O4	1.591559
P2	O3	1.636324
O3	C15	1.338706
O4	C19	1.431804
O5	C20	1.434390
O6	C18	1.333325
O6	C21	1.430852
O7	C18	1.201713
N8	N10	1.334586
N8	C11	1.388535
N8	C13	1.333471
N9	C11	1.337075
N9	C14	1.305887
N10	C15	1.315697
C11	C16	1.377831
C12	C18	1.479788
C12	C14	1.440901
C12	C13	1.370123
C13	H25	1.079513
C14	C17	1.495996
C15	C16	1.401740
C16	H26	1.074956
C17	H27	1.086638
C17	H28	1.088959
C17	H29	1.088996
C19	H30	1.092499
C19	H31	1.089347
C19	C22	1.511889
C20	H33	1.092288
C20	H32	1.089898
C20	C23	1.510015
C21	C24	1.513720
C21	H34	1.089405
C21	H35	1.090900
C22	H37	1.090373
C22	H36	1.089821
C22	H38	1.089319
C23	H41	1.089212
C23	H39	1.090738
C23	H40	1.088195
C24	H43	1.089932
C24	H42	1.088391
C24	H44	1.090469

Total SCF energy

	Value	Units
Total Energy	-1825.68899380	Eh
Nuclear Repulsion	2490.52138491	Eh
Electronic Energy	-4316.21037871	Eh
One Electron Energy	-7457.29129208	Eh
Two Electron Energy	3141.08091337	Eh
Potential Energy	-3645.46544412	Eh
Kinetic Energy	1819.77645032	Eh
Virial Ratio	2.00324905
Dispersion correction	-0.020254735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16699	9.13168	-0.03531
y	7.69829	-7.26885	0.42943
z	-6.22427	5.33069	-0.89358
μ [Debye]			2.52156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6889938	Eh
Final Single Point Energy	-1825.70924853
Nuclear Repulsion	2490.52138491	Eh
Dispersion correction	-0.020254735	Eh

Report data

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