pyrazophos_CONF32_octanol

Title:	pyrazophos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397675
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_CONF32_octanol
S	3.053494	0.647124	-1.900298
P	3.137618	0.047257	-0.083397
O	2.230285	-1.271217	0.273353
O	2.704174	1.038949	1.073703
O	4.530113	-0.490296	0.451478
O	-4.301016	1.617338	-0.498803
O	-5.735512	-0.014040	0.015268
N	-1.076819	-0.632810	0.055511
N	-2.362728	-2.603515	0.304499
N	0.186176	-0.194040	0.033392
C	-1.170631	-1.999907	0.252876
C	-3.397644	-0.469701	-0.026076
C	-2.165128	0.126815	-0.084179
C	-3.453121	-1.892841	0.175153
C	0.890347	-1.290754	0.216847
C	0.127172	-2.455382	0.358357
C	-4.734596	-2.657732	0.237974
C	-4.606401	0.374423	-0.160364
C	2.481393	2.450042	0.885722
C	5.563376	-1.024942	-0.404689
C	-5.358200	2.584412	-0.627222
C	3.772660	3.226799	0.914249
C	6.617647	0.017211	-0.675929
C	-5.788650	3.143361	0.708306
H	-1.992974	1.183472	-0.229268
H	0.467152	-3.464571	0.516537
H	-4.507458	-3.717993	0.323158
H	-5.336188	-2.364060	1.097999
H	-5.344966	-2.502480	-0.650990
H	1.829805	2.739618	1.708678
H	1.938225	2.615195	-0.046198
H	5.132286	-1.399934	-1.334762
H	5.977291	-1.875346	0.136083
H	-4.929153	3.368121	-1.249486
H	-6.198654	2.150642	-1.170587
H	4.414799	2.978177	0.068489
H	4.326030	3.050454	1.837042
H	3.548815	4.292933	0.857372
H	7.416309	-0.426416	-1.272105
H	7.059364	0.390260	0.248781
H	6.213023	0.860469	-1.235964
H	-6.525079	3.930164	0.538829
H	-6.250795	2.390644	1.346100
H	-4.948598	3.586306	1.244266

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	1.915214
P2	O3	1.639786
P2	O5	1.585590
P2	O4	1.584363
O3	C15	1.341271
O4	C19	1.440886
O5	C20	1.444472
O6	C18	1.323873
O6	C21	1.438528
O7	C18	1.206914
N8	N10	1.337223
N8	C13	1.334526
N8	C11	1.384452
N9	C11	1.337200
N9	C14	1.307954
N10	C15	1.316166
C11	C16	1.379448
C12	C13	1.370512
C12	C14	1.438367
C12	C18	1.480430
C13	H25	1.080376
C14	C17	1.493714
C15	C16	1.399578
C16	H26	1.076601
C17	H28	1.089862
C17	H27	1.087659
C17	H29	1.089455
C19	C22	1.507161
C19	H30	1.088888
C19	H31	1.091230
C20	H33	1.089471
C20	C23	1.507031
C20	H32	1.091555
C21	H34	1.088804
C21	H35	1.090763
C21	C24	1.510413
C22	H37	1.090350
C22	H38	1.090864
C22	H36	1.090626
C23	H40	1.090582
C23	H39	1.090913
C23	H41	1.090158
C24	H44	1.090477
C24	H42	1.090921
C24	H43	1.089469

Solvation input


CPCM Dielectric	-0.02841929Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71224965	Eh
Nuclear Repulsion	2462.68700359	Eh
Electronic Energy	-4288.39925324	Eh
One Electron Energy	-7402.29992819	Eh
Two Electron Energy	3113.90067495	Eh
Potential Energy	-3645.42175903	Eh
Kinetic Energy	1819.70950938	Eh
Virial Ratio	2.00329874
Dispersion correction	-0.019632958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14904	1.27101	0.12196
y	16.24641	-14.57597	1.67044
z	3.33708	-2.98218	0.35490
μ [Debye]			4.35176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71224965	Eh
Final Single Point Energy	-1825.73188261
CPCM Dielectric	-0.02841929	Eh
Nuclear Repulsion	2462.68700359	Eh
Dispersion correction	-0.019632958	Eh

Report data

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