pyrazophos_CONF241_octanol

Title:	pyrazophos_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397704
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_CONF241_octanol
S	3.518422	1.614071	-0.825887
P	3.511824	-0.043822	0.132774
O	2.181000	-0.965450	-0.037509
O	3.592750	-0.003641	1.716601
O	4.626441	-1.105910	-0.249310
O	-5.772794	0.035185	-0.157931
O	-4.878107	-1.704145	-1.227317
N	-1.143723	-0.604867	-0.153214
N	-1.949384	1.249236	1.077158
N	-0.015152	-1.234242	-0.491781
C	-0.928200	0.500031	0.650616
C	-3.440113	-0.212191	-0.091846
C	-2.375834	-0.962285	-0.517489
C	-3.173260	0.935536	0.735061
C	0.917434	-0.527410	0.109859
C	0.437065	0.567199	0.840895
C	-4.233267	1.845745	1.267624
C	-4.760541	-0.706037	-0.554500
C	4.573873	0.812630	2.397858
C	5.218211	-1.186141	-1.564029
C	-7.101583	-0.322715	-0.578425
C	3.927954	2.043043	2.979035
C	4.272311	-1.753326	-2.592920
C	-7.406143	0.185414	-1.967836
H	-2.464997	-1.841562	-1.139904
H	0.978776	1.294493	1.420535
H	-4.802055	2.317955	0.467372
H	-4.941677	1.316541	1.904435
H	-3.758701	2.625993	1.858281
H	5.389782	1.079874	1.722521
H	4.990430	0.177399	3.178572
H	6.085946	-1.830419	-1.433559
H	5.574808	-0.197152	-1.857898
H	-7.242918	-1.401537	-0.503636
H	-7.751581	0.151162	0.155173
H	3.108538	1.784464	3.650198
H	3.549732	2.705025	2.200190
H	4.669773	2.595922	3.556841
H	3.889328	-2.729299	-2.294841
H	4.812756	-1.879107	-3.532004
H	3.429270	-1.089788	-2.788419
H	-6.791857	-0.294511	-2.729147
H	-8.449922	-0.028065	-2.201702
H	-7.265463	1.264566	-2.035401

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	1.915120
P2	O4	1.586402
P2	O5	1.586313
P2	O3	1.627724
O3	C15	1.345435
O4	C19	1.446725
O5	C20	1.443993
O6	C18	1.315801
O6	C21	1.438954
O7	C18	1.209431
N8	C13	1.333620
N8	N10	1.335819
N8	C11	1.383254
N9	C14	1.308935
N9	C11	1.336437
N10	C15	1.315788
C11	C16	1.380096
C12	C18	1.483733
C12	C13	1.369855
C12	C14	1.439536
C13	H25	1.080962
C14	C17	1.495232
C15	C16	1.401191
C16	H26	1.076285
C17	H29	1.087601
C17	H28	1.089693
C17	H27	1.089452
C19	C22	1.506285
C19	H31	1.089290
C19	H30	1.092340
C20	H32	1.088614
C20	C23	1.508324
C20	H33	1.091613
C21	H34	1.090608
C21	C24	1.510435
C21	H35	1.088679
C22	H38	1.090793
C22	H36	1.090305
C22	H37	1.089895
C23	H40	1.090771
C23	H41	1.090514
C23	H39	1.089977
C24	H44	1.090378
C24	H42	1.089619
C24	H43	1.090753

Solvation input


CPCM Dielectric	-0.03012774Eh
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	-1825.71220184	Eh
Nuclear Repulsion	2444.47745768	Eh
Electronic Energy	-4270.18965952	Eh
One Electron Energy	-7365.80156447	Eh
Two Electron Energy	3095.61190495	Eh
Potential Energy	-3645.42284402	Eh
Kinetic Energy	1819.71064218	Eh
Virial Ratio	2.00329808
Dispersion correction	-0.020125002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72045	9.06795	-0.65250
y	5.44201	-4.94037	0.50164
z	-0.34308	1.07128	0.72821
μ [Debye]			2.79330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71220184	Eh
Final Single Point Energy	-1825.73232685
CPCM Dielectric	-0.03012774	Eh
Nuclear Repulsion	2444.47745768	Eh
Dispersion correction	-0.020125002	Eh

Report data

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