pyrazophos_CONF252_gas

Title:	pyrazophos_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397757
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_CONF252_gas
S	3.473883	1.585533	1.250917
P	3.409610	0.047796	0.118433
O	2.055402	-0.163142	-0.751273
O	3.503354	-1.383511	0.807055
O	4.495826	-0.048274	-1.037843
O	-5.004576	0.304502	-1.628820
O	-5.916964	-0.061011	0.372923
N	-1.263468	-0.067349	-0.333296
N	-1.954378	-0.369162	1.915189
N	-0.173282	0.002644	-1.100203
C	-0.976379	-0.269663	1.008898
C	-3.543526	-0.058348	0.149613
C	-2.523646	0.038919	-0.760313
C	-3.198985	-0.274544	1.532194
C	0.811318	-0.160127	-0.241905
C	0.397261	-0.333512	1.088348
C	-4.223119	-0.404046	2.615118
C	-4.942574	0.054672	-0.321011
C	4.403650	-1.657569	1.887749
C	5.043629	1.114433	-1.675134
C	-6.303801	0.433200	-2.213630
C	3.743179	-2.627992	2.836528
C	4.052870	1.804687	-2.584495
C	-6.118784	0.705359	-3.687071
H	-2.656658	0.197239	-1.819945
H	0.989639	-0.469114	1.974602
H	-4.889433	-1.247712	2.441352
H	-3.705802	-0.546504	3.560098
H	-4.854973	0.480290	2.683637
H	4.661976	-0.729676	2.404634
H	5.319737	-2.078302	1.468609
H	5.897289	0.741833	-2.239679
H	5.414145	1.803383	-0.912471
H	-6.874692	-0.483789	-2.051730
H	-6.848516	1.246062	-1.728420
H	3.458829	-3.550557	2.332065
H	2.852086	-2.194312	3.289512
H	4.436140	-2.882010	3.638525
H	3.237970	2.259176	-2.021735
H	3.628567	1.113756	-3.311601
H	4.560458	2.601222	-3.129285
H	-5.567814	1.629529	-3.858792
H	-5.589799	-0.108496	-4.182320
H	-7.094027	0.806071	-4.162633

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	1.910834
P2	O5	1.589361
P2	O4	1.591109
P2	O3	1.623195
O3	C15	1.344325
O4	C19	1.433018
O5	C20	1.434613
O6	C18	1.332900
O6	C21	1.430577
O7	C18	1.201816
N8	N10	1.334747
N8	C11	1.387385
N8	C13	1.334798
N9	C11	1.337066
N9	C14	1.305636
N10	C15	1.316285
C11	C16	1.377416
C12	C14	1.441173
C12	C13	1.370249
C12	C18	1.480404
C13	H25	1.079619
C14	C17	1.496110
C15	C16	1.403951
C16	H26	1.074591
C17	H28	1.086691
C17	H27	1.089009
C17	H29	1.089029
C19	H31	1.091746
C19	C22	1.509346
C19	H30	1.093109
C20	H33	1.092515
C20	C23	1.511619
C20	H32	1.089164
C21	H35	1.092194
C21	C24	1.509745
C21	H34	1.092244
C22	H36	1.089249
C22	H38	1.089917
C22	H37	1.089642
C23	H41	1.090371
C23	H39	1.089643
C23	H40	1.089083
C24	H42	1.089562
C24	H44	1.089679
C24	H43	1.089705

Total SCF energy

	Value	Units
Total Energy	-1825.69057056	Eh
Nuclear Repulsion	2442.36377170	Eh
Electronic Energy	-4268.05434225	Eh
One Electron Energy	-7360.76308509	Eh
Two Electron Energy	3092.70874284	Eh
Potential Energy	-3645.44381947	Eh
Kinetic Energy	1819.75324892	Eh
Virial Ratio	2.00326271
Dispersion correction	-0.019307187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15974	6.25099	0.09125
y	-1.60649	1.33036	-0.27614
z	-5.67401	4.77575	-0.89826
μ [Debye]			2.39988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69057056	Eh
Final Single Point Energy	-1825.70987774
Nuclear Repulsion	2442.3637717	Eh
Dispersion correction	-0.019307187	Eh

Report data

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