pyrazophos_CONF220_octanol

Title:	pyrazophos_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397710
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_CONF220_octanol
S	3.565049	0.427598	-1.791934
P	3.467401	0.019784	0.075871
O	2.112283	0.497599	0.846688
O	4.555055	0.669671	1.029270
O	3.481841	-1.507104	0.506572
O	-5.821627	-0.110356	-0.045263
O	-5.016001	1.635783	1.076205
N	-1.209102	0.386258	0.445382
N	-1.928094	-1.224160	-1.133493
N	-0.106561	0.891276	1.006099
C	-0.941185	-0.616495	-0.468722
C	-3.492549	0.148821	0.043849
C	-2.461968	0.767628	0.700867
C	-3.170629	-0.879458	-0.909361
C	0.863070	0.199672	0.445184
C	0.431076	-0.759382	-0.481011
C	-4.190903	-1.606798	-1.724976
C	-4.843376	0.642671	0.407869
C	5.178288	1.944984	0.764401
C	4.257974	-2.506045	-0.187789
C	-7.175553	0.275481	0.251963
C	4.255535	3.107622	1.030759
C	5.739147	-2.365649	0.061708
C	-8.086118	-0.754036	-0.365461
H	-2.593929	1.556495	1.428217
H	1.005689	-1.448346	-1.075248
H	-4.842850	-2.220674	-1.103810
H	-4.825425	-0.923244	-2.288170
H	-3.676557	-2.258661	-2.427403
H	5.545679	1.958818	-0.263506
H	6.040028	1.970408	1.429002
H	4.030723	-2.460157	-1.254738
H	3.885522	-3.454620	0.194690
H	-7.312421	0.320389	1.334119
H	-7.369776	1.269050	-0.156960
H	3.857923	3.082936	2.045350
H	3.422201	3.143596	0.328069
H	4.819145	4.034341	0.915528
H	6.252284	-3.216386	-0.388123
H	5.969535	-2.363452	1.127251
H	6.150848	-1.461638	-0.388749
H	-7.972310	-0.796953	-1.449040
H	-7.907222	-1.748421	0.044714
H	-9.121045	-0.487702	-0.150406

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	1.914300
P2	O5	1.586537
P2	O3	1.630586
P2	O4	1.585659
O3	C15	1.345548
O4	C19	1.443952
O5	C20	1.443053
O6	C18	1.315049
O6	C21	1.438864
O7	C18	1.209439
N8	C13	1.334312
N8	N10	1.336055
N8	C11	1.383069
N9	C11	1.336101
N9	C14	1.308796
N10	C15	1.316482
C11	C16	1.379735
C12	C13	1.369924
C12	C18	1.483621
C12	C14	1.438610
C13	H25	1.081093
C14	C17	1.495062
C15	C16	1.401514
C16	H26	1.076090
C17	H27	1.089828
C17	H29	1.087603
C17	H28	1.089519
C19	H30	1.091678
C19	H31	1.088548
C19	C22	1.508027
C20	C23	1.508587
C20	H32	1.091847
C20	H33	1.088488
C21	H35	1.091842
C21	H34	1.091701
C21	C24	1.506734
C22	H38	1.090753
C22	H36	1.090000
C22	H37	1.090648
C23	H40	1.090168
C23	H41	1.090709
C23	H39	1.090601
C24	H43	1.090435
C24	H44	1.090072
C24	H42	1.090384

Solvation input


CPCM Dielectric	-0.03068090Eh
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	-1825.71373299	Eh
Nuclear Repulsion	2436.57609088	Eh
Electronic Energy	-4262.28982387	Eh
One Electron Energy	-7349.91769772	Eh
Two Electron Energy	3087.62787385	Eh
Potential Energy	-3645.42232410	Eh
Kinetic Energy	1819.70859111	Eh
Virial Ratio	2.00330006
Dispersion correction	-0.020027510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42918	6.75425	-0.67492
y	-5.15940	4.02770	-1.13170
z	-1.77354	1.65341	-0.12013
μ [Debye]			3.36314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71373299	Eh
Final Single Point Energy	-1825.7337605
CPCM Dielectric	-0.0306809	Eh
Nuclear Repulsion	2436.57609088	Eh
Dispersion correction	-0.020027510	Eh

Report data

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