pyrazophos_CONF53_gas

Title:	pyrazophos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/268736
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF53_gas
S	2.839771	1.937996	0.814077
P	3.293411	0.155200	0.293197
O	2.324841	-1.011867	0.931778
O	4.691018	-0.433342	0.761284
O	3.348301	-0.202803	-1.248971
O	-5.431118	-0.103868	-0.990081
O	-3.891047	0.859337	-2.286466
N	-0.879939	-0.575029	-0.012251
N	-2.390064	-1.625824	1.482280
N	0.422622	-0.374251	-0.222618
C	-1.136363	-1.333843	1.122948
C	-3.169783	-0.394129	-0.417148
C	-1.874983	-0.111078	-0.766686
C	-3.390532	-1.187070	0.764868
C	0.995396	-0.994995	0.788573
C	0.097721	-1.618759	1.665420
C	-4.747967	-1.567161	1.272067
C	-4.184640	0.188793	-1.330407
C	5.234059	-0.131967	2.054692
C	2.870330	0.682551	-2.273216
C	-6.493191	0.449424	-1.775881
C	6.304921	0.927321	1.941117
C	3.969674	1.601346	-2.751348
C	-6.814015	1.872056	-1.371435
H	-1.605935	0.480592	-1.629860
H	0.313206	-2.181072	2.555807
H	-4.621227	-2.155723	2.176792
H	-5.353073	-0.691736	1.503995
H	-5.303730	-2.156945	0.544168
H	5.639658	-1.070443	2.433257
H	4.448566	0.191680	2.742749
H	2.013224	1.249232	-1.907826
H	2.522727	0.028347	-3.071755
H	-6.248036	0.389186	-2.836858
H	-7.342246	-0.205947	-1.585530
H	7.090430	0.621019	1.250863
H	6.760357	1.098366	2.917265
H	5.881431	1.869486	1.594894
H	3.605133	2.206729	-3.581697
H	4.835706	1.039280	-3.099036
H	4.285867	2.278103	-1.958471
H	-5.991963	2.550203	-1.592975
H	-7.687485	2.217581	-1.925404
H	-7.047441	1.939544	-0.308936

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	1.911928
P2	O3	1.645588
P2	O4	1.587070
P2	O5	1.584128
O3	C15	1.337242
O4	C19	1.434791
O5	C20	1.435753
O6	C21	1.432345
O6	C18	1.324832
O7	C18	1.204108
N8	C11	1.389327
N8	N10	1.334628
N8	C13	1.332117
N9	C11	1.336465
N9	C14	1.306951
N10	C15	1.317536
C11	C16	1.377830
C12	C18	1.484512
C12	C14	1.440364
C12	C13	1.370694
C13	H25	1.080523
C14	C17	1.498115
C15	C16	1.401343
C16	H26	1.074904
C17	H29	1.089291
C17	H28	1.089180
C17	H27	1.086736
C19	C22	1.510542
C19	H31	1.093238
C19	H30	1.090211
C20	C23	1.510414
C20	H32	1.090536
C20	H33	1.089254
C21	C24	1.513402
C21	H34	1.090597
C21	H35	1.089330
C22	H37	1.090662
C22	H36	1.089631
C22	H38	1.089444
C23	H39	1.090348
C23	H40	1.089411
C23	H41	1.089326
C24	H43	1.090513
C24	H44	1.089930
C24	H42	1.088454

Total SCF energy

	Value	Units
Total Energy	-1825.68854979	Eh
Nuclear Repulsion	2465.22945464	Eh
Electronic Energy	-4290.91800442	Eh
One Electron Energy	-7406.77073070	Eh
Two Electron Energy	3115.85272628	Eh
Potential Energy	-3645.45473639	Eh
Kinetic Energy	1819.76618660	Eh
Virial Ratio	2.00325446
Dispersion correction	-0.019880244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.44947	6.36473	-1.08474
y	8.54263	-8.76550	-0.22288
z	-5.19354	5.03134	-0.16220
μ [Debye]			2.84482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68854979	Eh
Nuclear Repulsion	2465.22945464	Eh
Dispersion correction	-0.019880244	Eh

Report data

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