Pyraclofos_CONF663_octanol

Title:	Pyraclofos_CONF663_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393600
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF663_octanol
Cl	-7.403229	1.068332	0.591484
S	4.407243	0.039406	-1.362488
P	2.776142	0.264524	-0.123753
O	1.597730	-0.514406	-0.920024
O	2.335196	1.772183	-0.374734
O	2.959907	-0.172877	1.277579
N	-1.713307	-0.475255	0.209662
N	-1.260831	-1.497388	0.937582
C	5.194774	-1.447788	-0.638589
C	4.446438	-2.739452	-0.910669
C	0.380013	-0.663729	-0.315395
C	-3.066406	-0.096767	0.299698
C	-0.745994	0.070921	-0.566127
C	0.010720	-1.627032	0.636161
C	5.231668	-3.939719	-0.402973
C	3.041746	2.867444	0.252373
C	-3.608337	0.810250	-0.603268
C	-3.868992	-0.642596	1.295823
C	-4.941412	1.173040	-0.509963
C	-5.203571	-0.285996	1.384735
C	2.393265	3.268256	1.552215
C	-5.734282	0.621509	0.482146
H	5.345629	-1.277030	0.426807
H	6.181263	-1.465970	-1.106090
H	3.467832	-2.714190	-0.426340
H	4.265137	-2.837556	-1.982954
H	-0.901545	0.910299	-1.222353
H	5.403015	-3.879783	0.673126
H	6.204764	-4.015496	-0.891317
H	4.692069	-4.866861	-0.598702
H	0.616873	-2.396684	1.089236
H	3.008176	3.680846	-0.471079
H	4.092741	2.605933	0.401147
H	-3.015304	1.241765	-1.397385
H	-3.460251	-1.347452	2.005320
H	-5.352080	1.878168	-1.219577
H	-5.819128	-0.718123	2.162031
H	2.909759	4.142428	1.950479
H	1.345943	3.535990	1.409949
H	2.453404	2.476380	2.298305

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731182
S2	P3	2.060493
S2	C9	1.831934
P3	O5	1.590742
P3	O6	1.479466
P3	O4	1.621553
O4	C11	1.367738
O5	C16	1.446400
N7	C12	1.407919
N7	N8	1.333926
N7	C13	1.354936
N8	C14	1.313204
C9	H23	1.089488
C9	H24	1.091810
C9	C10	1.517376
C10	H26	1.091920
C10	C15	1.521507
C10	H25	1.092192
C11	C14	1.403492
C11	C13	1.367651
C12	C17	1.389862
C12	C18	1.390805
C13	H27	1.076747
C14	H31	1.079381
C15	H28	1.091303
C15	H30	1.090445
C15	H29	1.091393
C16	H33	1.093212
C16	H32	1.089097
C16	C21	1.506906
C17	H34	1.080979
C17	C19	1.384706
C18	H35	1.080406
C18	C20	1.384258
C19	C22	1.384597
C19	H36	1.081391
C20	H37	1.081588
C20	C22	1.385600
C21	H38	1.090668
C21	H40	1.089649
C21	H39	1.090323

Solvation input


CPCM Dielectric	-0.02890286Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.47617701	Eh
Nuclear Repulsion	2212.48103297	Eh
Electronic Energy	-4291.95720998	Eh
One Electron Energy	-7256.46511536	Eh
Two Electron Energy	2964.50790538	Eh
Potential Energy	-4153.01060802	Eh
Kinetic Energy	2073.53443101	Eh
Virial Ratio	2.00286552
Dispersion correction	-0.017614535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.42097	-36.20122	1.21974
y	-6.41626	7.35150	0.93524
z	1.62543	-2.68358	-1.05815
μ [Debye]			4.74311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47617701	Eh
Final Single Point Energy	-2079.49379154
CPCM Dielectric	-0.02890286	Eh
Nuclear Repulsion	2212.48103297	Eh
Dispersion correction	-0.017614535	Eh

Report data

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