pyrazophos_CONF12_octanol

Title:	pyrazophos_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397728
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_CONF12_octanol
S	2.609043	1.921792	1.578268
P	3.057859	0.308478	0.650638
O	2.184217	-1.021839	1.041162
O	4.455634	-0.367418	0.978093
O	3.030833	0.330947	-0.936650
O	-4.155848	0.957304	-1.705726
O	-5.650616	-0.392776	-0.743690
N	-1.046138	-0.719847	0.115898
N	-2.357272	-2.515373	0.927831
N	0.206245	-0.250505	0.106593
C	-1.172292	-1.904913	0.820877
C	-3.327923	-0.733684	-0.343197
C	-2.100025	-0.136053	-0.457818
C	-3.414069	-1.974589	0.378581
C	0.869250	-1.140495	0.813689
C	0.090068	-2.199185	1.293479
C	-4.688851	-2.736056	0.539176
C	-4.506142	-0.062184	-0.936591
C	5.615702	0.399649	1.360179
C	2.350144	1.307695	-1.750124
C	-5.187657	1.774383	-2.285141
C	6.177141	1.222425	0.226717
C	3.356210	2.090343	-2.553938
C	-5.718449	2.796458	-1.307406
H	-1.909517	0.794007	-0.973571
H	0.398272	-3.041425	1.889013
H	-5.415929	-2.182457	1.132679
H	-5.155325	-2.954598	-0.420985
H	-4.476705	-3.675522	1.044520
H	6.336184	-0.345893	1.691969
H	5.365285	1.028578	2.216659
H	1.750600	1.969580	-1.124513
H	1.672162	0.751034	-2.396324
H	-4.700587	2.264891	-3.126350
H	-5.985986	1.146304	-2.682443
H	6.390845	0.611004	-0.650098
H	7.113682	1.675668	0.554267
H	5.508798	2.033188	-0.064578
H	4.001577	2.691061	-1.912488
H	2.826940	2.769323	-3.223810
H	3.980113	1.438210	-3.165802
H	-4.918332	3.426519	-0.917906
H	-6.428384	3.443805	-1.823838
H	-6.240839	2.338078	-0.468276

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	1.914345
P2	O4	1.586769
P2	O5	1.587677
P2	O3	1.638750
O3	C15	1.339762
O4	C19	1.442269
O5	C20	1.441913
O6	C21	1.438044
O6	C18	1.324247
O7	C18	1.206782
N8	N10	1.337472
N8	C13	1.334407
N8	C11	1.384663
N9	C11	1.337265
N9	C14	1.308030
N10	C15	1.315919
C11	C16	1.379674
C12	C13	1.370414
C12	C14	1.438134
C12	C18	1.480280
C13	H25	1.080419
C14	C17	1.493550
C15	C16	1.399338
C16	H26	1.076577
C17	H27	1.089661
C17	H29	1.087646
C17	H28	1.089618
C19	H31	1.091704
C19	H30	1.088582
C19	C22	1.508943
C20	H32	1.090382
C20	C23	1.506925
C20	H33	1.089544
C21	C24	1.510743
C21	H34	1.088792
C21	H35	1.090716
C22	H37	1.090792
C22	H38	1.090354
C22	H36	1.090096
C23	H39	1.090330
C23	H41	1.090371
C23	H40	1.090811
C24	H42	1.090355
C24	H44	1.089561
C24	H43	1.090765

Solvation input


CPCM Dielectric	-0.02834854Eh
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	-1825.71236732	Eh
Nuclear Repulsion	2473.74040772	Eh
Electronic Energy	-4299.45277504	Eh
One Electron Energy	-7424.13532039	Eh
Two Electron Energy	3124.68254535	Eh
Potential Energy	-3645.42267107	Eh
Kinetic Energy	1819.71030376	Eh
Virial Ratio	2.00329836
Dispersion correction	-0.020283741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31359	2.46233	0.14873
y	14.09392	-12.87380	1.22012
z	-14.17095	12.22495	-1.94600
μ [Debye]			5.85041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71236732	Eh
Final Single Point Energy	-1825.73265106
CPCM Dielectric	-0.02834854	Eh
Nuclear Repulsion	2473.74040772	Eh
Dispersion correction	-0.020283741	Eh

Report data

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