pyrazophos_CONF45_octanol

Title:	pyrazophos_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397672
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_CONF45_octanol
S	2.561913	1.936584	1.375183
P	3.025652	0.337276	0.429168
O	2.215834	-1.020857	0.851054
O	4.453106	-0.302837	0.692218
O	2.927962	0.377284	-1.156369
O	-4.299656	1.012642	-1.325923
O	-5.697050	-0.600827	-0.688115
N	-1.069966	-0.747347	0.145443
N	-2.323878	-2.507903	1.108314
N	0.178466	-0.283485	0.031068
C	-1.148553	-1.904788	0.901382
C	-3.375173	-0.778737	-0.171935
C	-2.158581	-0.183358	-0.379640
C	-3.413571	-1.991344	0.600906
C	0.887228	-1.146390	0.726795
C	0.142990	-2.183272	1.299892
C	-4.675530	-2.738777	0.881701
C	-4.582464	-0.140880	-0.743094
C	5.644217	0.513982	0.628322
C	2.251244	1.405022	-1.909332
C	-5.375225	1.756159	-1.922970
C	6.145437	0.837005	2.012124
C	3.230306	2.444733	-2.391233
C	-4.785330	3.005895	-2.523380
H	-2.000862	0.723971	-0.944398
H	0.490525	-3.002382	1.905956
H	-5.151976	-3.083756	-0.035551
H	-4.442656	-3.605203	1.496551
H	-5.402349	-2.123359	1.411099
H	5.458778	1.426932	0.056934
H	6.372235	-0.074713	0.071600
H	1.462794	1.856367	-1.307331
H	1.779544	0.886987	-2.743483
H	-5.862589	1.147478	-2.687368
H	-6.116696	2.000495	-1.159572
H	7.080224	1.393173	1.931514
H	6.344339	-0.068146	2.586487
H	5.434845	1.452415	2.563271
H	3.668842	2.998089	-1.560252
H	2.708106	3.160375	-3.027678
H	4.033419	2.000475	-2.979942
H	-4.303784	3.628252	-1.768555
H	-4.058300	2.775398	-3.302635
H	-5.584065	3.593084	-2.976959

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	1.915146
P2	O4	1.586368
P2	O5	1.589047
P2	O3	1.636557
O3	C15	1.340296
O4	C19	1.445691
O5	C20	1.442618
O6	C18	1.322983
O6	C21	1.437404
O7	C18	1.207011
N8	N10	1.336724
N8	C13	1.333746
N8	C11	1.384662
N9	C11	1.337145
N9	C14	1.308330
N10	C15	1.315669
C11	C16	1.380017
C12	C13	1.370297
C12	C14	1.438462
C12	C18	1.480080
C13	H25	1.080311
C14	C17	1.493333
C15	C16	1.399091
C16	H26	1.076585
C17	H29	1.089618
C17	H28	1.087642
C17	H27	1.089662
C19	H31	1.089271
C19	C22	1.506809
C19	H30	1.092863
C20	H33	1.089343
C20	H32	1.089849
C20	C23	1.507246
C21	C24	1.506754
C21	H34	1.091934
C21	H35	1.091905
C22	H37	1.090300
C22	H36	1.090710
C22	H38	1.089694
C23	H39	1.090434
C23	H41	1.090382
C23	H40	1.090825
C24	H42	1.090402
C24	H43	1.090385
C24	H44	1.090185

Solvation input


CPCM Dielectric	-0.02882135Eh
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	-1825.71312231	Eh
Nuclear Repulsion	2469.76242785	Eh
Electronic Energy	-4295.47555015	Eh
One Electron Energy	-7416.12409875	Eh
Two Electron Energy	3120.64854860	Eh
Potential Energy	-3645.43296925	Eh
Kinetic Energy	1819.71984695	Eh
Virial Ratio	2.00329352
Dispersion correction	-0.019739291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60854	0.72662	0.11808
y	14.76269	-13.42028	1.34242
z	-12.18077	10.21143	-1.96933
μ [Debye]			6.06542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71312231	Eh
Final Single Point Energy	-1825.7328616
CPCM Dielectric	-0.02882135	Eh
Nuclear Repulsion	2469.76242785	Eh
Dispersion correction	-0.019739291	Eh

Report data

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