Pyraclofos_CONF76_gas

Title:	Pyraclofos_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393692
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_CONF76_gas
Cl	-6.597166	-2.064519	-0.104892
S	3.288216	0.356356	-1.113455
P	2.834734	0.452272	0.922035
O	1.784844	1.695941	1.032880
O	4.086571	1.099690	1.644965
O	2.370584	-0.817032	1.499868
N	-1.460012	0.830620	0.048730
N	-1.216614	1.784506	-0.848034
C	2.741574	-1.347440	-1.501618
C	1.241702	-1.476359	-1.690626
C	0.547025	1.518938	0.495353
C	-2.681450	0.136671	0.019159
C	-0.418525	0.632865	0.892793
C	-0.000683	2.211631	-0.596907
C	0.853461	-2.885336	-2.115735
C	4.804176	2.232617	1.137745
C	-2.781661	-1.136971	0.563860
C	-3.792166	0.727277	-0.570513
C	-3.990322	-1.811950	0.534972
C	-4.995667	0.047543	-0.610937
C	6.203806	1.825278	0.743918
C	-5.093335	-1.218605	-0.054931
H	3.109018	-2.016984	-0.725590
H	3.274723	-1.585601	-2.424148
H	0.741383	-1.227032	-0.754956
H	0.900580	-0.749303	-2.430065
H	-0.429216	-0.079771	1.698902
H	1.313903	-3.162103	-3.065456
H	-0.226118	-2.967488	-2.238279
H	1.157915	-3.623129	-1.372273
H	0.449200	2.988028	-1.194891
H	4.817282	2.974787	1.936296
H	4.284271	2.686869	0.288908
H	-1.918800	-1.627570	0.994092
H	-3.709334	1.714312	-1.001469
H	-4.064932	-2.803704	0.958226
H	-5.859334	0.507455	-1.070367
H	6.742245	1.395228	1.587324
H	6.186961	1.096675	-0.065596
H	6.757715	2.699337	0.400987

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	1.726144
S2	P3	2.087598
S2	C9	1.830958
P3	O4	1.631339
P3	O5	1.583942
P3	O6	1.469850
O4	C11	1.361052
O5	C16	1.433790
N7	C12	1.405116
N7	C13	1.355081
N7	N8	1.331663
N8	C14	1.313008
C9	H23	1.088818
C9	H24	1.091801
C9	C10	1.517221
C10	C15	1.522059
C10	H26	1.091671
C10	H25	1.089936
C11	C14	1.404578
C11	C13	1.369442
C12	C18	1.389323
C12	C17	1.388850
C13	H27	1.076000
C14	H31	1.078319
C15	H28	1.091136
C15	H30	1.090764
C15	H29	1.089613
C16	H32	1.090262
C16	C21	1.509963
C16	H33	1.094153
C17	C19	1.384663
C17	H34	1.081811
C18	H35	1.080195
C18	C20	1.382782
C19	H36	1.080873
C19	C22	1.384443
C20	C22	1.386295
C20	H37	1.080979
C21	H40	1.090136
C21	H39	1.089247
C21	H38	1.089125

Total SCF energy

	Value	Units
Total Energy	-2079.44987045	Eh
Nuclear Repulsion	2287.85940649	Eh
Electronic Energy	-4367.30927694	Eh
One Electron Energy	-7406.22679935	Eh
Two Electron Energy	3038.91752242	Eh
Potential Energy	-4153.03819680	Eh
Kinetic Energy	2073.58832635	Eh
Virial Ratio	2.00282676
Dispersion correction	-0.020146937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85449	-28.01783	0.83666
y	-1.56033	1.99502	0.43469
z	-8.67651	8.12982	-0.54669
μ [Debye]			2.77024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44987045	Eh
Final Single Point Energy	-2079.47001739
Nuclear Repulsion	2287.85940649	Eh
Dispersion correction	-0.020146937	Eh

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