pyrazophos_CONF86_gas

Title:	pyrazophos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397731
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_CONF86_gas
S	2.861550	0.498080	-2.062510
P	3.175395	0.083759	-0.225212
O	2.315327	-1.199613	0.344744
O	2.955959	1.212661	0.865645
O	4.617520	-0.420867	0.201473
O	-4.271073	1.605536	-0.138185
O	-5.676529	-0.108033	0.112798
N	-1.001244	-0.615629	0.249021
N	-2.249214	-2.621904	0.443359
N	0.252022	-0.155770	0.220497
C	-1.069772	-1.995601	0.390791
C	-3.327134	-0.498539	0.186436
C	-2.106387	0.122461	0.141457
C	-3.352469	-1.929338	0.349922
C	0.981468	-1.248236	0.330534
C	0.236686	-2.429242	0.443039
C	-4.621306	-2.718185	0.418170
C	-4.554452	0.317638	0.055868
C	2.221969	2.420840	0.618588
C	5.390972	-1.275730	-0.653335
C	-5.370985	2.505392	-0.299277
C	1.450742	2.774904	1.865827
C	6.458227	-0.482002	-1.367726
C	-4.803784	3.876941	-0.575633
H	-1.963271	1.185616	0.020033
H	0.594718	-3.437801	0.543751
H	-5.246424	-2.406279	1.253568
H	-5.222831	-2.594286	-0.481011
H	-4.366176	-3.767942	0.535375
H	1.550049	2.289148	-0.229651
H	2.940510	3.200933	0.360700
H	4.750070	-1.787489	-1.375494
H	5.826183	-2.033028	-0.001413
H	-6.005957	2.170246	-1.122084
H	-5.983364	2.506076	0.605328
H	0.722671	2.000232	2.100131
H	0.915377	3.711515	1.709062
H	2.108916	2.906154	2.723681
H	7.077024	-1.151768	-1.965417
H	7.106142	0.035843	-0.661304
H	6.011163	0.252125	-2.036649
H	-4.184050	4.229454	0.248424
H	-4.205931	3.886921	-1.486504
H	-5.619647	4.587423	-0.705658

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	1.909404
P2	O4	1.585100
P2	O3	1.646697
P2	O5	1.586327
O3	C15	1.334821
O4	C19	1.435087
O5	C20	1.435171
O6	C18	1.332907
O6	C21	1.430209
O7	C18	1.201455
N8	N10	1.335275
N8	C13	1.333300
N8	C11	1.388927
N9	C11	1.336451
N9	C14	1.305967
N10	C15	1.318212
C11	C16	1.377537
C12	C13	1.370360
C12	C14	1.440332
C12	C18	1.479697
C13	H25	1.079595
C14	C17	1.495622
C15	C16	1.400761
C16	H26	1.074952
C17	H29	1.086655
C17	H27	1.089012
C17	H28	1.088903
C19	H30	1.090105
C19	H31	1.091491
C19	C22	1.508561
C20	H33	1.089913
C20	C23	1.509766
C20	H32	1.092779
C21	C24	1.509714
C21	H34	1.092027
C21	H35	1.092391
C22	H38	1.089189
C22	H37	1.090152
C22	H36	1.088624
C23	H40	1.089490
C23	H39	1.090289
C23	H41	1.089159
C24	H43	1.089593
C24	H44	1.089644
C24	H42	1.089681

Total SCF energy

	Value	Units
Total Energy	-1825.69039530	Eh
Nuclear Repulsion	2480.91132384	Eh
Electronic Energy	-4306.60171915	Eh
One Electron Energy	-7437.85067712	Eh
Two Electron Energy	3131.24895797	Eh
Potential Energy	-3645.46922732	Eh
Kinetic Energy	1819.77883202	Eh
Virial Ratio	2.00324851
Dispersion correction	-0.019733987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65637	5.35501	-0.30136
y	14.82762	-13.83984	0.98778
z	1.05010	-0.77542	0.27467
μ [Debye]			2.71624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6903953	Eh
Final Single Point Energy	-1825.71012929
Nuclear Repulsion	2480.91132384	Eh
Dispersion correction	-0.019733987	Eh

Report data

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