pyrazophos_CONF224_octanol

Title:	pyrazophos_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397709
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_CONF224_octanol
S	3.233260	1.265234	1.617021
P	3.275148	0.039411	0.145712
O	1.937285	0.004741	-0.784479
O	3.427328	-1.505750	0.471012
O	4.361213	0.265435	-0.985811
O	-5.107042	0.372193	-1.772368
O	-6.053787	-0.206462	0.162495
N	-1.391362	-0.057690	-0.440961
N	-2.120765	-0.906028	1.646002
N	-0.284243	0.216589	-1.136293
C	-1.127887	-0.575713	0.814715
C	-3.679225	-0.218844	-0.035561
C	-2.644402	0.117042	-0.868754
C	-3.361771	-0.743635	1.265729
C	0.683615	-0.138153	-0.318132
C	0.246692	-0.640295	0.914884
C	-4.400251	-1.143875	2.261595
C	-5.068568	-0.024047	-0.509549
C	4.237642	-1.987328	1.563623
C	4.749206	1.582957	-1.435763
C	-6.384260	0.645824	-2.372377
C	5.714806	-1.804956	1.317334
C	6.078663	1.972536	-0.842113
C	-6.891682	2.025245	-2.022999
H	-2.758048	0.521952	-1.863867
H	0.821595	-0.996399	1.752207
H	-3.905014	-1.527981	3.150455
H	-5.027624	-0.301782	2.552221
H	-5.060312	-1.917717	1.870537
H	3.983775	-3.042436	1.647701
H	3.926522	-1.492367	2.485878
H	3.978866	2.316029	-1.187233
H	4.802955	1.516277	-2.521745
H	-6.201819	0.563926	-3.442742
H	-7.102547	-0.127357	-2.096570
H	6.006519	-0.754178	1.304241
H	6.027516	-2.267462	0.381231
H	6.265987	-2.283325	2.127617
H	6.383566	2.935970	-1.252352
H	6.854156	1.245256	-1.085412
H	6.019150	2.074306	0.241523
H	-7.123976	2.126877	-0.963360
H	-6.170440	2.795531	-2.297326
H	-7.808582	2.216411	-2.582168

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	1.915502
P2	O3	1.629827
P2	O5	1.584604
P2	O4	1.586348
O3	C15	1.345209
O4	C19	1.443026
O5	C20	1.445289
O6	C18	1.324084
O6	C21	1.437418
O7	C18	1.206472
N8	C11	1.383651
N8	C13	1.335533
N8	N10	1.335825
N9	C14	1.308081
N9	C11	1.336395
N10	C15	1.316047
C11	C16	1.379736
C12	C18	1.480839
C12	C14	1.438589
C12	C13	1.370361
C13	H25	1.080332
C14	C17	1.493446
C15	C16	1.401205
C16	H26	1.076305
C17	H27	1.087598
C17	H28	1.089578
C17	H29	1.089696
C19	H30	1.088472
C19	H31	1.091942
C19	C22	1.508619
C20	H33	1.089354
C20	H32	1.092056
C20	C23	1.507199
C21	H34	1.088886
C21	C24	1.510743
C21	H35	1.090786
C22	H36	1.090597
C22	H37	1.089949
C22	H38	1.090503
C23	H41	1.090030
C23	H39	1.090627
C23	H40	1.090651
C24	H44	1.090835
C24	H43	1.090315
C24	H42	1.089552

Solvation input


CPCM Dielectric	-0.02947330Eh
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	-1825.71317934	Eh
Nuclear Repulsion	2433.80107198	Eh
Electronic Energy	-4259.51425132	Eh
One Electron Energy	-7344.29067629	Eh
Two Electron Energy	3084.77642497	Eh
Potential Energy	-3645.42359248	Eh
Kinetic Energy	1819.71041314	Eh
Virial Ratio	2.00329875
Dispersion correction	-0.019872250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05917	-0.80472	0.25446
y	2.96897	-3.01644	-0.04747
z	-2.16592	0.96764	-1.19828
μ [Debye]			3.11604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71317934	Eh
Final Single Point Energy	-1825.73305159
CPCM Dielectric	-0.0294733	Eh
Nuclear Repulsion	2433.80107198	Eh
Dispersion correction	-0.019872250	Eh

Report data

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