pyrazophos_CONF89_octanol

Title:	pyrazophos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397663
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_CONF89_octanol
S	2.776172	0.848386	-2.268422
P	3.114218	0.082271	-0.550415
O	2.285717	-1.296884	-0.210100
O	2.844425	0.963158	0.745307
O	4.585500	-0.472845	-0.392486
O	-4.302742	1.532382	0.122161
O	-5.693380	-0.195115	0.326363
N	-1.027129	-0.709667	0.029633
N	-2.261194	-2.721581	0.195768
N	0.222485	-0.247098	-0.078240
C	-1.087560	-2.092085	0.082207
C	-3.346282	-0.586680	0.184201
C	-2.131175	0.037850	0.075927
C	-3.366430	-2.023648	0.248556
C	0.950951	-1.343202	-0.102374
C	0.217335	-2.530928	-0.005947
C	-4.624590	-2.817272	0.378938
C	-4.572720	0.240955	0.222509
C	2.239860	2.272653	0.717006
C	5.148526	-0.977359	0.842797
C	-5.402952	2.457930	0.140412
C	3.281789	3.351412	0.573692
C	6.089586	0.034331	1.443508
C	-4.835266	3.848288	0.018553
H	-1.986722	1.107229	0.021835
H	0.580547	-3.544399	-0.003118
H	-5.299810	-2.645372	-0.458734
H	-4.371375	-3.874559	0.408389
H	-5.169103	-2.566291	1.288835
H	1.706143	2.359464	1.662285
H	1.505928	2.323430	-0.087162
H	5.678170	-1.887655	0.567248
H	4.364213	-1.255079	1.547573
H	-6.078464	2.237680	-0.688501
H	-5.960423	2.344260	1.072165
H	2.792281	4.325624	0.603115
H	3.810803	3.274016	-0.376324
H	4.010520	3.320703	1.383911
H	5.567843	0.934494	1.764507
H	6.872974	0.316811	0.741431
H	6.569911	-0.402889	2.319241
H	-4.286248	3.981628	-0.913883
H	-5.655265	4.566287	0.025690
H	-4.174852	4.090911	0.851490

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	1.911218
P2	O3	1.644475
P2	O5	1.580432
P2	O4	1.589857
O3	C15	1.339907
O4	C19	1.442594
O5	C20	1.448260
O6	C18	1.323156
O6	C21	1.437858
O7	C18	1.206989
N8	N10	1.336840
N8	C13	1.334107
N8	C11	1.384737
N9	C14	1.308222
N9	C11	1.336629
N10	C15	1.316317
C11	C16	1.379531
C12	C13	1.370491
C12	C14	1.438549
C12	C18	1.480067
C13	H25	1.080446
C14	C17	1.493253
C15	C16	1.399351
C16	H26	1.076594
C17	H28	1.087585
C17	H29	1.089678
C17	H27	1.089571
C19	H30	1.089010
C19	H31	1.089918
C19	C22	1.506611
C20	H32	1.088618
C20	C23	1.506640
C20	H33	1.090406
C21	H35	1.091723
C21	C24	1.506722
C21	H34	1.091752
C22	H36	1.090675
C22	H37	1.090127
C22	H38	1.090159
C23	H40	1.089222
C23	H41	1.090313
C23	H39	1.088829
C24	H42	1.090246
C24	H43	1.089941
C24	H44	1.090320

Solvation input


CPCM Dielectric	-0.03015679Eh
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	-1825.71340660	Eh
Nuclear Repulsion	2475.04662008	Eh
Electronic Energy	-4300.76002668	Eh
One Electron Energy	-7426.54060176	Eh
Two Electron Energy	3125.78057508	Eh
Potential Energy	-3645.43230224	Eh
Kinetic Energy	1819.71889563	Eh
Virial Ratio	2.00329420
Dispersion correction	-0.019989463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49021	2.22571	-0.26450
y	17.51237	-15.98865	1.52372
z	11.98182	-9.88734	2.09448
μ [Debye]			6.61774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7134066	Eh
Final Single Point Energy	-1825.73339607
CPCM Dielectric	-0.03015679	Eh
Nuclear Repulsion	2475.04662008	Eh
Dispersion correction	-0.019989463	Eh

Report data

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