Pyraclofos_CONF368_octanol

Title:	Pyraclofos_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393638
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_CONF368_octanol
Cl	-6.774897	-1.255856	-1.082895
S	2.690594	0.795379	-1.520673
P	3.084383	0.793563	0.513901
O	1.784336	1.436976	1.244580
O	4.018113	2.051875	0.755944
O	3.503842	-0.525555	1.035076
N	-1.333801	-0.113554	0.917373
N	-0.814970	-0.896166	1.865884
C	2.669571	-0.998489	-1.910143
C	1.375383	-1.708669	-1.561376
C	0.650145	0.677904	1.286082
C	-2.631111	-0.372356	0.434696
C	-0.474868	0.859171	0.528283
C	0.390278	-0.433805	2.104249
C	0.171381	-1.219521	-2.346902
C	5.416489	2.023444	0.393343
C	-3.129059	0.308589	-0.670369
C	-3.419245	-1.327216	1.069295
C	-4.406242	0.040761	-1.135212
C	-4.692506	-1.599506	0.601195
C	6.269381	1.460242	1.502713
C	-5.181749	-0.913918	-0.498897
H	3.529509	-1.461660	-1.430214
H	2.849169	-1.027355	-2.986923
H	1.536197	-2.770868	-1.768748
H	1.188945	-1.637924	-0.487569
H	-0.704528	1.600445	-0.218007
H	-0.014972	-0.156605	-2.187239
H	-0.729274	-1.760114	-2.054302
H	0.311901	-1.372113	-3.418945
H	1.027933	-0.894282	2.843168
H	5.675385	3.060917	0.188476
H	5.554500	1.462297	-0.534849
H	-2.539232	1.049490	-1.191875
H	-3.044448	-1.862540	1.929396
H	-4.782645	0.575897	-1.996369
H	-5.295996	-2.344726	1.101466
H	7.319707	1.559810	1.226567
H	6.117917	2.002271	2.436448
H	6.070365	0.403237	1.676347

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	1.730923
S2	P3	2.072333
S2	C9	1.835781
P3	O5	1.585492
P3	O4	1.624190
P3	O6	1.479068
O4	C11	1.365394
O5	C16	1.444903
N7	C12	1.408179
N7	C13	1.354751
N7	N8	1.334669
N8	C14	1.312714
C9	H23	1.088280
C9	H24	1.092037
C9	C10	1.516877
C10	H25	1.094135
C10	H26	1.092165
C10	C15	1.518531
C11	C14	1.404573
C11	C13	1.368492
C12	C17	1.390254
C12	C18	1.391269
C13	H27	1.076652
C14	H31	1.079187
C15	H29	1.090429
C15	H30	1.091928
C15	H28	1.090876
C16	H33	1.093377
C16	H32	1.088737
C16	C21	1.508417
C17	H34	1.081110
C17	C19	1.385282
C18	C20	1.383638
C18	H35	1.080194
C19	H36	1.081499
C19	C22	1.384818
C20	H37	1.081584
C20	C22	1.385493
C21	H38	1.090576
C21	H39	1.090228
C21	H40	1.089503

Solvation input


CPCM Dielectric	-0.02780342Eh
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	-2079.47581979	Eh
Nuclear Repulsion	2294.37902973	Eh
Electronic Energy	-4373.85484952	Eh
One Electron Energy	-7419.91130684	Eh
Two Electron Energy	3046.05645732	Eh
Potential Energy	-4153.00675411	Eh
Kinetic Energy	2073.53093432	Eh
Virial Ratio	2.00286703
Dispersion correction	-0.021255707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.94002	-28.12754	0.81248
y	-2.22862	2.99177	0.76315
z	-5.63275	4.02480	-1.60796
μ [Debye]			4.97313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47581979	Eh
Final Single Point Energy	-2079.4970755
CPCM Dielectric	-0.02780342	Eh
Nuclear Repulsion	2294.37902973	Eh
Dispersion correction	-0.021255707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License