Pyraclofos_CONF361_octanol

Title:	Pyraclofos_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393640
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_CONF361_octanol
Cl	-6.772169	-1.964104	-0.393195
S	2.677950	0.936639	-1.199323
P	2.741474	0.220624	0.745333
O	1.721156	1.169864	1.571998
O	4.053766	0.795717	1.423303
O	2.489859	-1.233070	0.861121
N	-1.652759	0.746484	0.725704
N	-1.578471	2.075820	0.682412
C	2.137835	-0.555820	-2.122921
C	3.269268	-1.503625	-2.472544
C	0.404911	1.209045	1.216703
C	-2.871320	0.098137	0.452797
C	-0.471824	0.168107	1.050818
C	-0.332496	2.377239	0.972975
C	4.296976	-0.908671	-3.419157
C	5.312585	0.087877	1.396348
C	-2.875705	-1.178032	-0.095325
C	-4.070280	0.743406	0.729949
C	-4.077100	-1.818378	-0.350774
C	-5.271715	0.110554	0.461785
C	6.101097	0.368070	0.141213
C	-5.268646	-1.168974	-0.071471
H	1.677004	-0.149723	-3.025520
H	1.349835	-1.049670	-1.557610
H	3.750681	-1.857995	-1.559007
H	2.813318	-2.383441	-2.936526
H	-0.352703	-0.895963	1.171473
H	4.782256	-0.028854	-2.993148
H	3.838615	-0.608597	-4.363491
H	5.079439	-1.632706	-3.648584
H	0.005040	3.402153	1.002472
H	5.139738	-0.982239	1.524446
H	5.848616	0.442860	2.275311
H	-1.949898	-1.679095	-0.345979
H	-4.073046	1.735561	1.159197
H	-4.074253	-2.811340	-0.779184
H	-6.202814	0.615557	0.680419
H	5.641993	-0.069610	-0.744982
H	6.222928	1.438886	-0.024031
H	7.094977	-0.068468	0.248173

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	1.730988
S2	P3	2.073258
S2	C9	1.836353
P3	O4	1.620333
P3	O5	1.585082
P3	O6	1.479846
O4	C11	1.363917
O5	C16	1.444434
N7	N8	1.332114
N7	C13	1.354558
N7	C12	1.407026
N8	C14	1.314433
C9	C10	1.516810
C9	H23	1.091771
C9	H24	1.088305
C10	H25	1.091736
C10	C15	1.518628
C10	H26	1.094187
C11	C14	1.402801
C11	C13	1.371034
C12	C17	1.388908
C12	C18	1.389493
C13	H27	1.077494
C14	H31	1.079467
C15	H30	1.090464
C15	H29	1.091744
C15	H28	1.091356
C16	H33	1.088999
C16	C21	1.508517
C16	H32	1.091528
C17	H34	1.082132
C17	C19	1.385152
C18	C20	1.384146
C18	H35	1.081033
C19	H36	1.081442
C19	C22	1.385467
C20	H37	1.081561
C20	C22	1.386205
C21	H38	1.089808
C21	H40	1.090781
C21	H39	1.090319

Solvation input


CPCM Dielectric	-0.02732515Eh
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	-2079.47419965	Eh
Nuclear Repulsion	2253.30116529	Eh
Electronic Energy	-4332.77536494	Eh
One Electron Energy	-7337.69405626	Eh
Two Electron Energy	3004.91869132	Eh
Potential Energy	-4153.01047581	Eh
Kinetic Energy	2073.53627617	Eh
Virial Ratio	2.00286367
Dispersion correction	-0.019372916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.59420	-39.17839	1.41580
y	-3.25611	2.68536	-0.57075
z	-13.61366	12.71452	-0.89914
μ [Debye]			4.50316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47419965	Eh
Final Single Point Energy	-2079.49357256
CPCM Dielectric	-0.02732515	Eh
Nuclear Repulsion	2253.30116529	Eh
Dispersion correction	-0.019372916	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License