pyrazophos_CONF281_water

Title:	pyrazophos_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397631
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_CONF281_water
S	3.298093	1.337366	-1.183012
P	3.367645	-0.051046	0.133310
O	2.051476	-1.010908	0.210764
O	3.496468	0.374134	1.657158
O	4.489254	-1.162153	-0.007246
O	-5.886287	-0.041936	-0.439204
O	-4.984152	-1.997682	-1.000096
N	-1.268859	-0.686794	-0.093709
N	-2.104983	1.368656	0.735570
N	-0.131984	-1.368410	-0.268048
C	-1.075034	0.550869	0.491839
C	-3.565034	-0.291899	-0.179516
C	-2.492265	-1.108496	-0.419872
C	-3.319624	0.992902	0.420527
C	0.781186	-0.556931	0.220943
C	0.282481	0.654760	0.713955
C	-4.394380	1.981995	0.735168
C	-4.873646	-0.866601	-0.577878
C	4.254127	1.536797	2.065286
C	4.918544	-1.669461	-1.293587
C	-7.203754	-0.504803	-0.794306
C	5.740130	1.356660	1.881305
C	6.196585	-1.000687	-1.728838
C	-8.163510	0.631761	-0.555447
H	-2.566404	-2.090274	-0.865005
H	0.810815	1.477998	1.163142
H	-5.137390	1.570553	1.417214
H	-3.945332	2.853810	1.203994
H	-4.919155	2.308551	-0.161891
H	4.003440	1.669249	3.115570
H	3.890220	2.408396	1.518404
H	4.130472	-1.537698	-2.036982
H	5.061207	-2.738734	-1.148119
H	-7.210914	-0.810746	-1.841641
H	-7.460102	-1.371066	-0.182277
H	6.023911	1.296859	0.829867
H	6.104550	0.467269	2.394460
H	6.250181	2.221155	2.306698
H	6.986687	-1.129127	-0.989178
H	6.051437	0.064253	-1.906409
H	6.533801	-1.454169	-2.661185
H	-9.169660	0.304448	-0.815968
H	-8.173926	0.938703	0.490365
H	-7.925343	1.498130	-1.172322

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	1.914479
P2	O5	1.585030
P2	O3	1.630839
P2	O4	1.587289
O3	C15	1.349013
O4	C19	1.446513
O5	C20	1.447869
O6	C21	1.440855
O6	C18	1.313295
O7	C18	1.212363
N8	C13	1.334518
N8	N10	1.336966
N8	C11	1.382839
N9	C11	1.337526
N9	C14	1.309884
N10	C15	1.315861
C11	C16	1.379484
C12	C13	1.369465
C12	C18	1.483725
C12	C14	1.439094
C13	H25	1.080522
C14	C17	1.494123
C15	C16	1.399987
C16	H26	1.076395
C17	H28	1.086970
C17	H27	1.089282
C17	H29	1.089377
C19	C22	1.508146
C19	H30	1.087881
C19	H31	1.091418
C20	H33	1.088512
C20	H32	1.091355
C20	C23	1.506682
C21	H34	1.091129
C21	H35	1.091194
C21	C24	1.506640
C22	H37	1.089562
C22	H38	1.090166
C22	H36	1.090701
C23	H40	1.089356
C23	H39	1.089888
C23	H41	1.090244
C24	H42	1.089653
C24	H44	1.089887
C24	H43	1.089975

Solvation input


CPCM Dielectric	-0.03636175Eh
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	-1825.70575035	Eh
Nuclear Repulsion	2428.26105491	Eh
Electronic Energy	-4253.96680526	Eh
One Electron Energy	-7333.36639942	Eh
Two Electron Energy	3079.39959416	Eh
Potential Energy	-3645.40983952	Eh
Kinetic Energy	1819.70408918	Eh
Virial Ratio	2.00329815
Dispersion correction	-0.020090287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36431	2.64530	-0.71900
y	7.46125	-6.60256	0.85869
z	0.99246	-0.40673	0.58572
μ [Debye]			3.21253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70575035	Eh
Final Single Point Energy	-1825.72584063
CPCM Dielectric	-0.03636175	Eh
Nuclear Repulsion	2428.26105491	Eh
Dispersion correction	-0.020090287	Eh

Report data

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