pyrazophos_CONF182_octanol

Title:	pyrazophos_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397717
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_CONF182_octanol
S	3.343709	0.549794	2.029060
P	3.336948	-0.020551	0.200595
O	1.989815	0.322066	-0.652389
O	3.444131	-1.576693	-0.096181
O	4.425491	0.603869	-0.769380
O	-5.081257	0.972686	-1.282164
O	-5.980839	-0.433487	0.192461
N	-1.332835	0.071549	-0.322325
N	-2.013626	-1.460254	1.348832
N	-0.240826	0.593822	-0.889666
C	-1.040469	-0.851532	0.664265
C	-3.610580	-0.248419	0.041498
C	-2.594912	0.369214	-0.640798
C	-3.262804	-1.186759	1.075026
C	0.745337	-0.010470	-0.261699
C	0.335676	-0.927404	0.716318
C	-4.275702	-1.903855	1.906387
C	-5.010220	0.070011	-0.318589
C	4.231052	-2.471330	0.720319
C	4.965854	1.932663	-0.594763
C	-6.380932	1.365412	-1.754848
C	5.714601	-2.268572	0.540646
C	3.990290	3.012077	-0.990501
C	-6.179381	2.382496	-2.848414
H	-2.729973	1.092283	-1.432059
H	0.924909	-1.547246	1.369270
H	-3.755812	-2.525325	2.632051
H	-4.924038	-1.211812	2.442472
H	-4.916351	-2.544461	1.300900
H	3.931244	-3.466977	0.398369
H	3.939719	-2.353462	1.765959
H	5.849178	1.952287	-1.230635
H	5.292897	2.053871	0.439656
H	-6.914148	0.489221	-2.129327
H	-6.958197	1.787072	-0.929620
H	6.243134	-3.049221	1.089151
H	6.052343	-1.309130	0.934338
H	6.007199	-2.340894	-0.506916
H	3.131752	3.060675	-0.319755
H	3.631223	2.877355	-2.010727
H	4.497874	3.976312	-0.940011
H	-5.660735	3.270174	-2.485128
H	-5.618253	1.969195	-3.687015
H	-7.153096	2.697450	-3.223809

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	1.915365
P2	O4	1.587810
P2	O3	1.630870
P2	O5	1.586089
O3	C15	1.346085
O4	C19	1.444400
O5	C20	1.445053
O6	C21	1.437644
O6	C18	1.322250
O7	C18	1.206973
N8	C13	1.335241
N8	C11	1.382359
N8	N10	1.336835
N9	C14	1.307752
N9	C11	1.336491
N10	C15	1.316066
C11	C16	1.379218
C12	C13	1.370613
C12	C14	1.438614
C12	C18	1.479883
C13	H25	1.080354
C14	C17	1.493770
C15	C16	1.401823
C16	H26	1.075986
C17	H27	1.087703
C17	H28	1.089335
C17	H29	1.089689
C19	H31	1.091847
C19	H30	1.088508
C19	C22	1.508082
C20	H33	1.091637
C20	H32	1.088568
C20	C23	1.507802
C21	H35	1.091803
C21	C24	1.506974
C21	H34	1.091909
C22	H38	1.090060
C22	H37	1.090684
C22	H36	1.090696
C23	H40	1.089927
C23	H41	1.090844
C23	H39	1.090573
C24	H42	1.090386
C24	H43	1.090382
C24	H44	1.090063

Solvation input


CPCM Dielectric	-0.02987883Eh
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	-1825.71465615	Eh
Nuclear Repulsion	2442.71801195	Eh
Electronic Energy	-4268.43266811	Eh
One Electron Energy	-7362.13960755	Eh
Two Electron Energy	3093.70693944	Eh
Potential Energy	-3645.41972875	Eh
Kinetic Energy	1819.70507260	Eh
Virial Ratio	2.00330250
Dispersion correction	-0.019634824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97923	2.21096	0.23173
y	4.56544	-4.15852	0.40692
z	-6.58390	5.41024	-1.17365
μ [Debye]			3.21188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71465615	Eh
Final Single Point Energy	-1825.73429098
CPCM Dielectric	-0.02987883	Eh
Nuclear Repulsion	2442.71801195	Eh
Dispersion correction	-0.019634824	Eh

Report data

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