pyrazophos_CONF38_gas

Title:	pyrazophos_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397742
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_CONF38_gas
S	2.978844	1.860791	1.435444
P	3.219551	0.181281	0.557436
O	2.204664	-1.031886	0.975814
O	4.533507	-0.651057	0.884973
O	3.176980	0.179411	-1.034794
O	-5.556282	0.276999	-0.621250
O	-4.052533	1.649937	-1.535402
N	-0.993169	-0.409895	0.113631
N	-2.451015	-2.099777	0.911796
N	0.295207	-0.057910	0.088065
C	-1.217660	-1.597599	0.798415
C	-3.280703	-0.204671	-0.290926
C	-2.003330	0.276525	-0.417016
C	-3.464821	-1.454909	0.398420
C	0.887656	-1.019545	0.765651
C	0.019162	-2.012959	1.238248
C	-4.793961	-2.124272	0.570828
C	-4.319489	0.668492	-0.890718
C	5.752231	-0.023271	1.292836
C	2.591297	1.234045	-1.813221
C	-6.638111	1.061491	-1.136609
C	6.470722	0.649611	0.145230
C	3.644205	2.216555	-2.269335
C	-6.939019	0.741651	-2.584521
H	-1.761597	1.200950	-0.921725
H	0.257671	-2.892391	1.808499
H	-5.466084	-1.533695	1.191914
H	-5.296283	-2.285074	-0.381982
H	-4.631370	-3.085763	1.050256
H	6.354413	-0.830669	1.707684
H	5.546407	0.691531	2.092907
H	1.810518	1.737164	-1.243130
H	2.118399	0.737825	-2.660464
H	-7.484922	0.803749	-0.501702
H	-6.426518	2.123593	-1.005701
H	5.916949	1.513357	-0.221976
H	6.631233	-0.038707	-0.683757
H	7.444359	1.004115	0.484582
H	3.193960	2.950673	-2.938364
H	4.448993	1.719749	-2.810942
H	4.067770	2.755690	-1.422500
H	-7.827978	1.290393	-2.897293
H	-6.121657	1.032950	-3.241295
H	-7.139866	-0.320557	-2.722844

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	1.910390
P2	O5	1.592800
P2	O4	1.589512
P2	O3	1.636096
O3	C15	1.333728
O4	C19	1.430299
O5	C20	1.435697
O6	C18	1.324967
O6	C21	1.432263
O7	C18	1.204208
N8	C13	1.331610
N8	C11	1.389232
N8	N10	1.335837
N9	C11	1.336489
N9	C14	1.306603
N10	C15	1.317141
C11	C16	1.376846
C12	C13	1.370814
C12	C14	1.439511
C12	C18	1.483658
C13	H25	1.080614
C14	C17	1.498127
C15	C16	1.401607
C16	H26	1.074929
C17	H27	1.089164
C17	H29	1.086624
C17	H28	1.089051
C19	H31	1.092437
C19	H30	1.089318
C19	C22	1.511952
C20	H33	1.089811
C20	C23	1.510623
C20	H32	1.089839
C21	H35	1.090857
C21	C24	1.513041
C21	H34	1.089324
C22	H37	1.089387
C22	H36	1.089753
C22	H38	1.090322
C23	H41	1.089589
C23	H39	1.090527
C23	H40	1.089880
C24	H42	1.090501
C24	H43	1.088250
C24	H44	1.089843

Total SCF energy

	Value	Units
Total Energy	-1825.68801261	Eh
Nuclear Repulsion	2465.57796124	Eh
Electronic Energy	-4291.26597386	Eh
One Electron Energy	-7407.36443334	Eh
Two Electron Energy	3116.09845949	Eh
Potential Energy	-3645.46259653	Eh
Kinetic Energy	1819.77458392	Eh
Virial Ratio	2.00324954
Dispersion correction	-0.020512399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68569	5.74829	-0.93740
y	6.58955	-6.73082	-0.14127
z	-14.52992	13.72160	-0.80833
μ [Debye]			3.16662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68801261	Eh
Final Single Point Energy	-1825.70852501
Nuclear Repulsion	2465.57796124	Eh
Dispersion correction	-0.020512399	Eh

Report data

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