pyrazophos_CONF281_octanol

Title:	pyrazophos_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397683
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_CONF281_octanol
S	3.311556	1.367899	-1.173479
P	3.373188	-0.032211	0.131011
O	2.055408	-0.989350	0.199205
O	3.501744	0.379399	1.658468
O	4.491324	-1.145639	-0.016705
O	-5.880625	-0.045418	-0.450099
O	-4.981312	-2.013777	-0.971207
N	-1.265464	-0.680093	-0.089703
N	-2.108823	1.375955	0.723691
N	-0.127390	-1.357958	-0.262005
C	-1.074392	0.564282	0.484203
C	-3.563015	-0.295690	-0.177582
C	-2.486671	-1.110319	-0.410521
C	-3.321854	0.994155	0.413924
C	0.786677	-0.540001	0.214293
C	0.284470	0.674752	0.699549
C	-4.398158	1.982838	0.730573
C	-4.869785	-0.877035	-0.572816
C	4.257941	1.534199	2.084128
C	4.899346	-1.666842	-1.302459
C	-7.196873	-0.511530	-0.797250
C	5.745612	1.354364	1.912541
C	6.181963	-1.021401	-1.756492
C	-8.158018	0.624138	-0.558478
H	-2.557381	-2.096583	-0.847417
H	0.810228	1.505307	1.138231
H	-5.141577	1.572347	1.413285
H	-3.945195	2.853107	1.200048
H	-4.924124	2.312263	-0.165125
H	3.998885	1.656623	3.134266
H	3.901288	2.414051	1.544838
H	4.107266	-1.530316	-2.040592
H	5.028024	-2.737598	-1.152489
H	-7.208883	-0.822645	-1.843648
H	-7.451352	-1.377010	-0.182358
H	6.040239	1.306978	0.863306
H	6.105197	0.458583	2.418679
H	6.253428	2.213482	2.352758
H	6.977026	-1.151418	-1.022872
H	6.050043	0.043166	-1.946088
H	6.505608	-1.489807	-2.686908
H	-9.165434	0.296004	-0.815104
H	-8.165977	0.933938	0.486921
H	-7.923297	1.490398	-1.177553

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	1.914628
P2	O5	1.584856
P2	O3	1.630126
P2	O4	1.587159
O3	C15	1.346039
O4	C19	1.444501
O5	C20	1.446132
O6	C21	1.438848
O6	C18	1.314703
O7	C18	1.209684
N8	C13	1.333928
N8	N10	1.335815
N8	C11	1.383599
N9	C14	1.308882
N9	C11	1.336494
N10	C15	1.315839
C11	C16	1.380248
C12	C13	1.369817
C12	C18	1.483853
C12	C14	1.439353
C13	H25	1.081016
C14	C17	1.495390
C15	C16	1.401182
C16	H26	1.076422
C17	H28	1.087635
C17	H27	1.089619
C17	H29	1.089695
C19	C22	1.508293
C19	H30	1.088525
C19	H31	1.091867
C20	H33	1.088838
C20	H32	1.091270
C20	C23	1.505937
C21	H34	1.091735
C21	H35	1.091745
C21	C24	1.506836
C22	H37	1.089909
C22	H38	1.090757
C22	H36	1.090846
C23	H40	1.089336
C23	H39	1.089600
C23	H41	1.090791
C24	H42	1.090145
C24	H43	1.090366
C24	H44	1.090300

Solvation input


CPCM Dielectric	-0.03075625Eh
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	-1825.71313646	Eh
Nuclear Repulsion	2427.59200313	Eh
Electronic Energy	-4253.30513959	Eh
One Electron Energy	-7331.91175516	Eh
Two Electron Energy	3078.60661557	Eh
Potential Energy	-3645.42249762	Eh
Kinetic Energy	1819.70936115	Eh
Virial Ratio	2.00329930
Dispersion correction	-0.020059835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45670	2.77027	-0.68644
y	7.24881	-6.49622	0.75259
z	1.00666	-0.45521	0.55144
μ [Debye]			2.94418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71313646	Eh
Final Single Point Energy	-1825.7331963
CPCM Dielectric	-0.03075625	Eh
Nuclear Repulsion	2427.59200313	Eh
Dispersion correction	-0.020059835	Eh

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