pyrazophos_CONF82_gas

Title:	pyrazophos_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397733
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_CONF82_gas
S	2.604133	1.972992	1.245166
P	3.122552	0.378663	0.327937
O	2.294240	-0.979214	0.701301
O	4.588692	-0.172172	0.607892
O	3.061822	0.354143	-1.256937
O	-4.292743	0.911842	-1.401247
O	-5.661961	-0.669114	-0.625136
N	-1.012889	-0.729650	0.099003
N	-2.228284	-2.460556	1.172013
N	0.226620	-0.266426	-0.077303
C	-1.063716	-1.861681	0.902554
C	-3.327205	-0.796326	-0.154469
C	-2.121905	-0.199403	-0.416753
C	-3.333363	-1.973352	0.675214
C	0.963453	-1.099821	0.625385
C	0.240864	-2.117226	1.263104
C	-4.586089	-2.711213	1.026414
C	-4.556676	-0.210250	-0.732588
C	5.281139	0.073866	1.838398
C	3.060971	1.547729	-2.052112
C	-5.388339	1.594996	-2.014587
C	6.259721	1.212898	1.674256
C	1.656376	1.939234	-2.444698
C	-4.838244	2.841008	-2.666348
H	-1.992576	0.685692	-1.021139
H	0.611635	-2.910689	1.886358
H	-5.299948	-2.072451	1.544557
H	-5.094630	-3.086778	0.139777
H	-4.323778	-3.547470	1.668859
H	5.792609	-0.857266	2.082375
H	4.575457	0.289612	2.643833
H	3.666988	1.313422	-2.927324
H	3.549141	2.364429	-1.515250
H	-5.866608	0.943110	-2.749151
H	-6.138915	1.843096	-1.260996
H	6.959470	1.018657	0.861921
H	6.835507	1.341006	2.591290
H	5.736761	2.146914	1.472304
H	1.694901	2.792944	-3.122284
H	1.072001	2.218109	-1.569938
H	1.147536	1.121496	-2.953362
H	-5.648337	3.391680	-3.143389
H	-4.372043	3.501273	-1.935471
H	-4.101906	2.601043	-3.432964

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	1.911008
P2	O5	1.586227
P2	O4	1.591025
P2	O3	1.633809
O3	C15	1.338396
O4	C19	1.433235
O5	C20	1.434208
O6	C18	1.332612
O6	C21	1.429411
O7	C18	1.201564
N8	N10	1.334932
N8	C11	1.389162
N8	C13	1.333073
N9	C14	1.305901
N9	C11	1.336966
N10	C15	1.315766
C11	C16	1.377399
C12	C18	1.479630
C12	C14	1.440070
C12	C13	1.370350
C13	H25	1.079538
C14	C17	1.495695
C15	C16	1.401404
C16	H26	1.074942
C17	H29	1.086678
C17	H27	1.089075
C17	H28	1.088939
C19	H30	1.090015
C19	H31	1.092364
C19	C22	1.510616
C20	H33	1.092488
C20	H32	1.090024
C20	C23	1.510062
C21	C24	1.509948
C21	H34	1.092374
C21	H35	1.092162
C22	H37	1.090363
C22	H38	1.089338
C22	H36	1.089618
C23	H41	1.089198
C23	H39	1.090609
C23	H40	1.088334
C24	H43	1.089713
C24	H44	1.089714
C24	H42	1.089522

Total SCF energy

	Value	Units
Total Energy	-1825.68930455	Eh
Nuclear Repulsion	2476.18177585	Eh
Electronic Energy	-4301.87108040	Eh
One Electron Energy	-7428.56530781	Eh
Two Electron Energy	3126.69422740	Eh
Potential Energy	-3645.46865177	Eh
Kinetic Energy	1819.77934721	Eh
Virial Ratio	2.00324762
Dispersion correction	-0.019689396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78638	3.86465	0.07828
y	13.17604	-12.44150	0.73454
z	-10.17055	9.28957	-0.88098
μ [Debye]			2.92229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68930455	Eh
Final Single Point Energy	-1825.70899395
Nuclear Repulsion	2476.18177585	Eh
Dispersion correction	-0.019689396	Eh

Report data

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