pyrazophos_CONF211_octanol

Title:	pyrazophos_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397712
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_CONF211_octanol
S	3.409358	1.663771	0.988567
P	3.430708	-0.040083	0.114505
O	2.091181	-0.431512	-0.725833
O	3.558799	-1.342853	1.011649
O	4.529099	-0.270010	-1.006745
O	-4.893319	0.553110	-1.743679
O	-5.880232	0.095843	0.205101
N	-1.223293	-0.103670	-0.380931
N	-1.966276	-0.241332	1.862658
N	-0.115138	-0.136530	-1.127031
C	-0.971891	-0.261964	0.969445
C	-3.502725	0.077829	0.055052
C	-2.466468	0.060937	-0.840608
C	-3.197472	-0.079224	1.452166
C	0.839423	-0.326598	-0.241663
C	0.394028	-0.417731	1.083427
C	-4.238415	-0.052680	2.522905
C	-4.882275	0.238295	-0.458057
C	4.528101	-1.434744	2.083082
C	5.078985	0.798524	-1.807553
C	-6.157265	0.672516	-2.418671
C	3.863676	-1.249463	3.422727
C	4.119042	1.278216	-2.866601
C	-6.724340	-0.671118	-2.812856
H	-2.569292	0.165826	-1.910939
H	0.956865	-0.574003	1.987369
H	-3.747163	-0.105377	3.491871
H	-4.837467	0.856572	2.485750
H	-4.924328	-0.895382	2.439057
H	5.330378	-0.707340	1.940401
H	4.966304	-2.427866	1.992546
H	5.974121	0.370423	-2.255460
H	5.387966	1.615718	-1.153099
H	-6.858273	1.239368	-1.804444
H	-5.932611	1.267258	-3.302516
H	3.059624	-1.970141	3.574463
H	3.461419	-0.243071	3.536767
H	4.602445	-1.405361	4.210081
H	3.248864	1.778277	-2.439840
H	3.777517	0.459493	-3.500155
H	4.631869	2.001040	-3.502282
H	-7.627588	-0.511692	-3.403472
H	-6.022388	-1.234829	-3.428074
H	-6.997577	-1.278162	-1.950419

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	1.915087
P2	O5	1.586358
P2	O3	1.629023
P2	O4	1.586973
O3	C15	1.346226
O4	C19	1.447743
O5	C20	1.444103
O6	C21	1.437857
O6	C18	1.323652
O7	C18	1.206644
N8	C11	1.382670
N8	N10	1.336321
N8	C13	1.335621
N9	C14	1.307909
N9	C11	1.336808
N10	C15	1.315747
C11	C16	1.379489
C12	C13	1.369789
C12	C18	1.480604
C12	C14	1.438670
C13	H25	1.080362
C14	C17	1.493569
C15	C16	1.400909
C16	H26	1.076252
C17	H28	1.089487
C17	H27	1.087658
C17	H29	1.089795
C19	H31	1.089270
C19	C22	1.506797
C19	H30	1.092302
C20	H33	1.091598
C20	C23	1.507706
C20	H32	1.088650
C21	H35	1.088747
C21	H34	1.090875
C21	C24	1.510731
C22	H36	1.090367
C22	H38	1.090876
C22	H37	1.089789
C23	H41	1.090668
C23	H39	1.090594
C23	H40	1.090109
C24	H43	1.090413
C24	H42	1.090917
C24	H44	1.089476

Solvation input


CPCM Dielectric	-0.02969249Eh
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	-1825.71340207	Eh
Nuclear Repulsion	2449.80178774	Eh
Electronic Energy	-4275.51518981	Eh
One Electron Energy	-7376.40081489	Eh
Two Electron Energy	3100.88562508	Eh
Potential Energy	-3645.41731870	Eh
Kinetic Energy	1819.70391663	Eh
Virial Ratio	2.00330245
Dispersion correction	-0.019982772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84706	7.07040	0.22334
y	-1.77592	1.47908	-0.29684
z	-3.10221	2.02635	-1.07586
μ [Debye]			2.89304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71340207	Eh
Final Single Point Energy	-1825.73338484
CPCM Dielectric	-0.02969249	Eh
Nuclear Repulsion	2449.80178774	Eh
Dispersion correction	-0.019982772	Eh

Report data

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