Pyraclofos_CONF369_gas

Title:	Pyraclofos_CONF369_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393721
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_CONF369_gas
Cl	-7.528569	-0.216935	-0.133594
S	2.467747	-0.859138	-1.658891
P	2.913196	0.186610	0.063278
O	1.612742	1.151627	0.203202
O	4.003166	1.262844	-0.378161
O	3.243533	-0.626540	1.248832
N	-1.701788	0.196945	0.740976
N	-1.162896	-0.371446	1.816854
C	3.507353	-2.341865	-1.389457
C	5.004377	-2.098355	-1.483262
C	0.419414	0.640517	0.613951
C	-3.087089	0.104720	0.522682
C	-0.773527	0.820445	-0.027593
C	0.123241	-0.117089	1.763032
C	5.455059	-1.468666	-2.790833
C	4.895312	1.837777	0.591568
C	-3.695439	0.805071	-0.511966
C	-3.861429	-0.695333	1.356214
C	-5.060911	0.704753	-0.716433
C	-5.225927	-0.790835	1.154271
C	4.200446	2.769110	1.560644
C	-5.825069	-0.093381	0.117265
H	3.177434	-3.028725	-2.171112
H	3.233732	-2.776504	-0.429489
H	5.328016	-1.490057	-0.636389
H	5.491532	-3.068880	-1.352230
H	-0.998276	1.329052	-0.948009
H	5.150335	-2.071176	-3.648277
H	6.540435	-1.376831	-2.822272
H	5.033609	-0.472097	-2.918549
H	0.794887	-0.474545	2.526384
H	5.632173	2.378465	-0.000851
H	5.414924	1.041580	1.128519
H	-3.125047	1.445854	-1.169678
H	-3.393005	-1.239038	2.163053
H	-5.525487	1.253964	-1.523289
H	-5.822446	-1.413286	1.806541
H	3.646633	3.548756	1.038974
H	3.512956	2.235035	2.215921
H	4.946741	3.250955	2.193313

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	1.726299
S2	P3	2.063463
S2	C9	1.830807
P3	O6	1.475084
P3	O5	1.594109
P3	O4	1.625428
O4	C11	1.361609
O5	C16	1.437653
N7	C12	1.405424
N7	C13	1.356878
N7	N8	1.330784
N8	C14	1.312152
C9	C10	1.519598
C9	H24	1.088723
C9	H23	1.091608
C10	H25	1.091770
C10	H26	1.093804
C10	C15	1.519659
C11	C13	1.366404
C11	C14	1.407861
C12	C17	1.389632
C12	C18	1.390850
C13	H27	1.075341
C14	H31	1.077771
C15	H29	1.089708
C15	H28	1.091369
C15	H30	1.089533
C16	H32	1.089159
C16	C21	1.513053
C16	H33	1.091899
C17	H34	1.080988
C17	C19	1.384335
C18	C20	1.382663
C18	H35	1.079827
C19	H36	1.080963
C19	C22	1.384199
C20	C22	1.385927
C20	H37	1.081081
C21	H38	1.089356
C21	H40	1.090597
C21	H39	1.089618

Total SCF energy

	Value	Units
Total Energy	-2079.45045037	Eh
Nuclear Repulsion	2225.53737587	Eh
Electronic Energy	-4304.98782624	Eh
One Electron Energy	-7281.89588413	Eh
Two Electron Energy	2976.90805789	Eh
Potential Energy	-4153.03166192	Eh
Kinetic Energy	2073.58121155	Eh
Virial Ratio	2.00283048
Dispersion correction	-0.018338416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.32299	-43.27621	1.04679
y	-0.56087	0.96111	0.40024
z	-4.13037	3.42078	-0.70959
μ [Debye]			3.37157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45045037	Eh
Final Single Point Energy	-2079.46878878
Nuclear Repulsion	2225.53737587	Eh
Dispersion correction	-0.018338416	Eh

Report data

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