pyrazophos_CONF248_water

Title:	pyrazophos_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397646
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_CONF248_water
S	3.319983	-0.332442	-1.859638
P	3.258552	0.271525	-0.043186
O	2.109628	-0.401477	0.898566
O	2.946189	1.806266	0.215431
O	4.534908	0.014925	0.864948
O	-4.818542	1.398586	0.577897
O	-5.838227	-0.287852	-0.468598
N	-1.200635	-0.224806	0.317149
N	-1.985204	-2.018996	-1.020820
N	-0.085696	0.276322	0.858353
C	-0.980735	-1.385170	-0.404479
C	-3.472386	-0.338118	-0.186425
C	-2.427733	0.295060	0.431763
C	-3.197921	-1.537163	-0.933923
C	0.837383	-0.579121	0.474038
C	0.370782	-1.636912	-0.308020
C	-4.252470	-2.302572	-1.661928
C	-4.831323	0.234836	-0.051734
C	3.468312	2.855730	-0.629576
C	5.352104	-1.171346	0.751418
C	-6.067930	2.067608	0.829992
C	4.952114	3.058247	-0.451526
C	4.660241	-2.407603	1.269684
C	-6.787696	1.501126	2.031133
H	-2.511249	1.197209	1.019209
H	0.928672	-2.452622	-0.733446
H	-5.002686	-2.702124	-0.980426
H	-4.772345	-1.681293	-2.390116
H	-3.788346	-3.133752	-2.186735
H	2.914834	3.744435	-0.333512
H	3.220281	2.633724	-1.669038
H	6.239108	-0.946862	1.340102
H	5.659562	-1.294894	-0.288481
H	-5.783811	3.102974	1.006755
H	-6.693160	2.040427	-0.062884
H	5.254450	3.937487	-1.020736
H	5.532926	2.213741	-0.823156
H	5.211602	3.231197	0.592626
H	4.302805	-2.270390	2.289948
H	5.377287	-3.228909	1.275569
H	3.823056	-2.711213	0.640935
H	-6.157601	1.526961	2.920061
H	-7.668405	2.111912	2.231300
H	-7.124679	0.477779	1.871932

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	1.915215
P2	O5	1.587336
P2	O4	1.587414
P2	O3	1.630906
O3	C15	1.352919
O4	C19	1.445000
O5	C20	1.444970
O6	C21	1.439483
O6	C18	1.323221
O7	C18	1.208650
N8	N10	1.336832
N8	C11	1.384033
N8	C13	1.337597
N9	C14	1.307821
N9	C11	1.338122
N10	C15	1.315886
C11	C16	1.378142
C12	C14	1.439373
C12	C18	1.480921
C12	C13	1.369077
C13	H25	1.079787
C14	C17	1.492620
C15	C16	1.395798
C16	H26	1.075923
C17	H29	1.087057
C17	H28	1.089273
C17	H27	1.089454
C19	H30	1.088020
C19	C22	1.508106
C19	H31	1.091461
C20	H33	1.091414
C20	C23	1.508511
C20	H32	1.087988
C21	H34	1.088095
C21	H35	1.090357
C21	C24	1.510531
C22	H36	1.090170
C22	H37	1.090249
C22	H38	1.089724
C23	H40	1.090290
C23	H39	1.089737
C23	H41	1.090130
C24	H42	1.089899
C24	H43	1.090309
C24	H44	1.089101

Solvation input


CPCM Dielectric	-0.03541617Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70519655	Eh
Nuclear Repulsion	2455.61670355	Eh
Electronic Energy	-4281.32190010	Eh
One Electron Energy	-7388.33959005	Eh
Two Electron Energy	3107.01768994	Eh
Potential Energy	-3645.41914520	Eh
Kinetic Energy	1819.71394865	Eh
Virial Ratio	2.00329241
Dispersion correction	-0.019922244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.76422	3.80731	0.04309
y	5.21375	-3.88642	1.32733
z	4.85556	-3.95393	0.90163
μ [Debye]			4.08004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70519655	Eh
Final Single Point Energy	-1825.7251188
CPCM Dielectric	-0.03541617	Eh
Nuclear Repulsion	2455.61670355	Eh
Dispersion correction	-0.019922244	Eh

Report data

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