pyrazophos_CONF13_octanol

Title:	pyrazophos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397727
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_CONF13_octanol
S	2.672254	2.132474	0.834823
P	3.202593	0.421106	0.161308
O	2.356919	-0.878523	0.682093
O	4.660333	-0.079566	0.547467
O	3.153347	0.167753	-1.401883
O	-4.283600	1.156894	-1.113964
O	-5.606788	-0.557900	-0.569780
N	-0.959790	-0.631296	0.109360
N	-2.171737	-2.284643	1.293857
N	0.283943	-0.193968	-0.113965
C	-1.005548	-1.717258	0.967895
C	-3.281407	-0.647597	-0.054634
C	-2.074422	-0.090646	-0.386789
C	-3.284577	-1.796064	0.810595
C	1.022153	-0.997160	0.620959
C	0.303188	-1.973472	1.319650
C	-4.535790	-2.497781	1.225911
C	-4.516694	-0.041292	-0.599848
C	5.331423	0.318202	1.761545
C	3.277812	1.215625	-2.387134
C	-5.358787	1.863029	-1.754880
C	4.749221	-0.328247	2.993823
C	1.965959	1.411883	-3.100310
C	-5.567047	1.402569	-3.178387
H	-1.944260	0.765027	-1.033273
H	0.678989	-2.739548	1.976049
H	-4.278661	-3.295468	1.919102
H	-5.236970	-1.823351	1.716934
H	-5.052493	-2.935902	0.372509
H	5.311305	1.406589	1.843274
H	6.365728	0.012295	1.614086
H	4.059492	0.892506	-3.073329
H	3.608485	2.142764	-1.916472
H	-6.272450	1.774443	-1.166299
H	-5.047717	2.905915	-1.730537
H	3.736535	0.018168	3.202515
H	5.367134	-0.062423	3.852522
H	4.739488	-1.415327	2.914285
H	1.611549	0.484165	-3.548985
H	2.100817	2.138682	-3.901785
H	1.197043	1.791617	-2.428443
H	-6.311064	2.044304	-3.652194
H	-4.647018	1.478217	-3.758333
H	-5.930754	0.377110	-3.234347

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	1.914070
P2	O5	1.584354
P2	O4	1.588961
P2	O3	1.635670
O3	C15	1.341422
O4	C19	1.443110
O5	C20	1.443692
O6	C18	1.324499
O6	C21	1.437159
O7	C18	1.206687
N8	C13	1.334493
N8	N10	1.337162
N8	C11	1.385096
N9	C14	1.307924
N9	C11	1.337226
N10	C15	1.315365
C11	C16	1.379191
C12	C13	1.370158
C12	C14	1.437918
C12	C18	1.480134
C13	H25	1.080306
C14	C17	1.493462
C15	C16	1.399380
C16	H26	1.076549
C17	H27	1.087628
C17	H28	1.089776
C17	H29	1.089599
C19	H30	1.091637
C19	H31	1.088628
C19	C22	1.508431
C20	H33	1.091079
C20	C23	1.506020
C20	H32	1.089171
C21	H35	1.088563
C21	C24	1.510552
C21	H34	1.090438
C22	H37	1.090799
C22	H36	1.090453
C22	H38	1.090029
C23	H40	1.090314
C23	H41	1.089420
C23	H39	1.089760
C24	H43	1.090190
C24	H42	1.090815
C24	H44	1.089486

Solvation input


CPCM Dielectric	-0.02862993Eh
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	-1825.71243350	Eh
Nuclear Repulsion	2480.22651678	Eh
Electronic Energy	-4305.93895029	Eh
One Electron Energy	-7437.48504805	Eh
Two Electron Energy	3131.54609776	Eh
Potential Energy	-3645.43374346	Eh
Kinetic Energy	1819.72130995	Eh
Virial Ratio	2.00329233
Dispersion correction	-0.019892509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93394	8.10927	0.17533
y	5.41122	-4.52110	0.89012
z	-9.06573	7.98685	-1.07888
μ [Debye]			3.58297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7124335	Eh
Final Single Point Energy	-1825.73232601
CPCM Dielectric	-0.02862993	Eh
Nuclear Repulsion	2480.22651678	Eh
Dispersion correction	-0.019892509	Eh

Report data

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