pyrazophos_CONF250_gas

Title:	pyrazophos_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397758
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_CONF250_gas
S	5.124370	0.113947	-0.283511
P	3.276060	0.459284	0.044536
O	2.366593	-0.616900	-0.794903
O	2.710423	1.892543	-0.337168
O	2.729311	0.357970	1.532948
O	-4.391665	1.297119	0.672956
O	-5.637805	-0.513581	0.290677
N	-0.970050	-0.446947	-0.314018
N	-2.035142	-2.491191	-0.869143
N	0.228030	0.141562	-0.270671
C	-0.919904	-1.761252	-0.758044
C	-3.282447	-0.605508	-0.076066
C	-2.127081	0.124219	0.024530
C	-3.185972	-1.963121	-0.549327
C	1.044479	-0.806613	-0.678516
C	0.412120	-2.016861	-1.000135
C	-4.377473	-2.853122	-0.711137
C	-4.565320	0.028274	0.304335
C	3.192214	2.611643	-1.478323
C	3.359467	-0.471352	2.517270
C	-5.547467	2.036810	1.076041
C	2.751229	1.999052	-2.789465
C	3.119572	-1.945314	2.279781
C	-5.097262	3.438605	1.410491
H	-2.071334	1.147486	0.363863
H	0.857376	-2.928403	-1.355827
H	-4.040316	-3.812112	-1.095434
H	-4.896479	-3.008909	0.233536
H	-5.108016	-2.429381	-1.398755
H	4.281700	2.680827	-1.429602
H	2.783080	3.614172	-1.362447
H	2.923503	-0.152936	3.463244
H	4.429673	-0.254062	2.545772
H	-6.284411	2.040944	0.269986
H	-6.011201	1.554994	1.939805
H	3.240499	1.043337	-2.975978
H	3.017922	2.668156	-3.608014
H	1.672237	1.849321	-2.812885
H	2.056908	-2.167169	2.183119
H	3.505370	-2.514870	3.125797
H	3.634014	-2.296586	1.385504
H	-5.954199	4.030196	1.731397
H	-4.367547	3.442769	2.219872
H	-4.655624	3.933989	0.546307

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	1.908697
P2	O4	1.587411
P2	O5	1.588889
P2	O3	1.640110
O3	C15	1.340717
O4	C19	1.432293
O5	C20	1.433095
O6	C21	1.430209
O6	C18	1.332668
O7	C18	1.201673
N8	C13	1.334004
N8	C11	1.388190
N8	N10	1.335521
N9	C14	1.305967
N9	C11	1.337501
N10	C15	1.316040
C11	C16	1.377763
C12	C13	1.370216
C12	C14	1.440971
C12	C18	1.480590
C13	H25	1.079505
C14	C17	1.495981
C15	C16	1.402860
C16	H26	1.075025
C17	H27	1.086748
C17	H29	1.089068
C17	H28	1.089056
C19	H30	1.092767
C19	C22	1.512888
C19	H31	1.088982
C20	C23	1.512123
C20	H32	1.089183
C20	H33	1.092414
C21	C24	1.509825
C21	H35	1.092375
C21	H34	1.092167
C22	H37	1.090343
C22	H38	1.089583
C22	H36	1.089754
C23	H40	1.090402
C23	H39	1.089871
C23	H41	1.089850
C24	H43	1.089770
C24	H42	1.089634
C24	H44	1.089616

Total SCF energy

	Value	Units
Total Energy	-1825.68731075	Eh
Nuclear Repulsion	2492.51084965	Eh
Electronic Energy	-4318.19816040	Eh
One Electron Energy	-7460.99190095	Eh
Two Electron Energy	3142.79374056	Eh
Potential Energy	-3645.44659164	Eh
Kinetic Energy	1819.75928090	Eh
Virial Ratio	2.00325759
Dispersion correction	-0.020423851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30465	12.16801	-1.13664
y	7.54335	-6.53691	1.00644
z	4.05934	-3.52764	0.53170
μ [Debye]			4.08872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68731075	Eh
Final Single Point Energy	-1825.7077346
Nuclear Repulsion	2492.51084965	Eh
Dispersion correction	-0.020423851	Eh

Report data

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