pyrazophos_CONF284_octanol

Title:	pyrazophos_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397681
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_CONF284_octanol
S	3.317878	1.410151	1.268319
P	3.344470	-0.023941	-0.001372
O	1.986834	-0.207398	-0.883345
O	3.517789	-1.508357	0.530376
O	4.414702	0.051857	-1.167486
O	-5.028085	0.968189	-1.496700
O	-5.967248	0.061060	0.312822
N	-1.322368	0.010739	-0.412202
N	-2.028072	-0.723856	1.725299
N	-0.226271	0.179867	-1.157793
C	-1.048152	-0.497364	0.845161
C	-3.595921	0.055824	0.093268
C	-2.573878	0.285972	-0.790110
C	-3.266656	-0.469479	1.391784
C	0.743086	-0.232192	-0.368859
C	0.319660	-0.670767	0.892062
C	-4.287955	-0.750438	2.444737
C	-4.985553	0.348094	-0.327452
C	4.544041	-1.851257	1.491390
C	4.875225	1.301198	-1.729957
C	-6.311040	1.292392	-2.060853
C	3.946559	-2.045363	2.860136
C	6.230797	1.657954	-1.179155
C	-6.941335	0.113872	-2.764827
H	-2.696617	0.675312	-1.790469
H	0.899487	-1.057990	1.712152
H	-3.779131	-1.085727	3.345595
H	-4.877174	0.133386	2.687290
H	-4.985153	-1.527530	2.132651
H	5.326016	-1.088814	1.509672
H	4.993779	-2.771406	1.120862
H	4.151601	2.095885	-1.539717
H	4.914006	1.139073	-2.806372
H	-6.968222	1.696027	-1.289322
H	-6.098515	2.092367	-2.768109
H	4.727557	-2.375686	3.546037
H	3.167727	-2.808194	2.851304
H	3.527656	-1.118371	3.250718
H	6.589450	2.563957	-1.669128
H	6.958101	0.867274	-1.364937
H	6.188702	1.850668	-0.107195
H	-7.858813	0.445477	-3.252937
H	-6.283181	-0.288073	-3.535608
H	-7.204881	-0.689495	-2.077780

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	1.915579
P2	O3	1.629328
P2	O5	1.584602
P2	O4	1.586281
O3	C15	1.346187
O4	C19	1.447177
O5	C20	1.445444
O6	C21	1.438523
O6	C18	1.324186
O7	C18	1.206675
N8	C11	1.383591
N8	C13	1.335981
N8	N10	1.336390
N9	C11	1.336482
N9	C14	1.307681
N10	C15	1.316002
C11	C16	1.379557
C12	C14	1.438924
C12	C13	1.370364
C12	C18	1.481048
C13	H25	1.080448
C14	C17	1.493553
C15	C16	1.400557
C16	H26	1.076424
C17	H27	1.087596
C17	H29	1.089658
C17	H28	1.089567
C19	H30	1.092309
C19	H31	1.089142
C19	C22	1.506030
C20	C23	1.506065
C20	H33	1.089246
C20	H32	1.091490
C21	C24	1.510550
C21	H34	1.090903
C21	H35	1.088732
C22	H36	1.090656
C22	H38	1.089655
C22	H37	1.090215
C23	H41	1.089958
C23	H39	1.090664
C23	H40	1.090257
C24	H42	1.090862
C24	H43	1.090335
C24	H44	1.089444

Solvation input


CPCM Dielectric	-0.02973418Eh
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	-1825.71286919	Eh
Nuclear Repulsion	2434.94534983	Eh
Electronic Energy	-4260.65821903	Eh
One Electron Energy	-7346.63807901	Eh
Two Electron Energy	3085.97985998	Eh
Potential Energy	-3645.41439875	Eh
Kinetic Energy	1819.70152955	Eh
Virial Ratio	2.00330348
Dispersion correction	-0.019726196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23007	2.53094	0.30087
y	-1.59179	1.57354	-0.01826
z	-0.55222	-0.53767	-1.08990
μ [Debye]			2.87429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71286919	Eh
Final Single Point Energy	-1825.73259539
CPCM Dielectric	-0.02973418	Eh
Nuclear Repulsion	2434.94534983	Eh
Dispersion correction	-0.019726196	Eh

Report data

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