pyrazophos_CONF229_octanol

Title:	pyrazophos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397707
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_CONF229_octanol
S	3.425028	1.522153	1.263359
P	3.408310	-0.002518	0.103724
O	2.050229	-0.222166	-0.769927
O	3.532023	-1.448254	0.745320
O	4.489506	-0.044800	-1.056505
O	-5.012851	0.364123	-1.603268
O	-5.917702	-0.017605	0.394699
N	-1.270250	-0.107468	-0.341918
N	-1.958522	-0.539756	1.881115
N	-0.175716	0.001628	-1.102395
C	-0.983255	-0.406160	0.977040
C	-3.547641	-0.086152	0.148600
C	-2.529721	0.046187	-0.759822
C	-3.204462	-0.388969	1.513026
C	0.805051	-0.238354	-0.258006
C	0.390569	-0.503583	1.053807
C	-4.219018	-0.550072	2.597385
C	-4.944619	0.085917	-0.312008
C	4.530817	-1.755328	1.747118
C	5.035866	1.139508	-1.677012
C	-6.314219	0.552438	-2.187212
C	3.920111	-1.773114	3.123716
C	4.059707	1.806045	-2.613297
C	-6.120978	0.847858	-3.651779
H	-2.660157	0.272417	-1.808239
H	0.976903	-0.730263	1.927122
H	-4.821542	0.348335	2.725617
H	-4.903655	-1.372600	2.392033
H	-3.702325	-0.756569	3.531956
H	5.360513	-1.046877	1.694445
H	4.919287	-2.735130	1.473711
H	5.913083	0.784690	-2.215664
H	5.373103	1.828209	-0.900104
H	-6.911786	-0.350320	-2.045788
H	-6.823311	1.378232	-1.686083
H	3.086274	-2.473031	3.181633
H	3.573135	-0.784738	3.423481
H	4.674447	-2.095576	3.842702
H	3.692681	1.115242	-3.372509
H	4.569174	2.623961	-3.124426
H	3.206066	2.232703	-2.085389
H	-7.097202	0.992755	-4.114892
H	-5.541595	1.758068	-3.808491
H	-5.627012	0.025097	-4.169275

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	1.915634
P2	O3	1.629692
P2	O5	1.586475
P2	O4	1.586538
O3	C15	1.346400
O4	C19	1.447578
O5	C20	1.444342
O6	C18	1.322651
O6	C21	1.438754
O7	C18	1.207080
N8	C11	1.382474
N8	N10	1.337248
N8	C13	1.335860
N9	C11	1.336542
N9	C14	1.307896
N10	C15	1.316240
C11	C16	1.379412
C12	C14	1.439142
C12	C13	1.370732
C12	C18	1.480984
C13	H25	1.080450
C14	C17	1.493691
C15	C16	1.401069
C16	H26	1.076035
C17	H29	1.087674
C17	H28	1.089702
C17	H27	1.089318
C19	H30	1.092279
C19	H31	1.088886
C19	C22	1.506088
C20	H33	1.091615
C20	C23	1.507908
C20	H32	1.088830
C21	H35	1.091898
C21	C24	1.506510
C21	H34	1.091815
C22	H38	1.090846
C22	H37	1.089559
C22	H36	1.090194
C23	H40	1.090778
C23	H41	1.090608
C23	H39	1.090101
C24	H44	1.090294
C24	H43	1.090287
C24	H42	1.090175

Solvation input


CPCM Dielectric	-0.02994102Eh
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	-1825.71427650	Eh
Nuclear Repulsion	2444.34896698	Eh
Electronic Energy	-4270.06324348	Eh
One Electron Energy	-7365.42823172	Eh
Two Electron Energy	3095.36498824	Eh
Potential Energy	-3645.40397043	Eh
Kinetic Energy	1819.68969394	Eh
Virial Ratio	2.00331077
Dispersion correction	-0.019677035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44171	5.68649	0.24478
y	0.68910	-0.95826	-0.26917
z	-5.19434	3.98821	-1.20614
μ [Debye]			3.20220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7142765	Eh
Final Single Point Energy	-1825.73395353
CPCM Dielectric	-0.02994102	Eh
Nuclear Repulsion	2444.34896698	Eh
Dispersion correction	-0.019677035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License