Pyraclofos_CONF72_gas

Title:	Pyraclofos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393693
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_CONF72_gas
Cl	-6.849199	-1.636333	-0.624612
S	2.867040	0.214585	-1.461571
P	3.298176	0.500099	0.550333
O	1.963915	0.166956	1.403138
O	3.313555	2.095061	0.649789
O	4.460944	-0.246599	1.049280
N	-1.400245	0.320474	0.500832
N	-1.094607	1.596007	0.283645
C	3.401217	-1.528133	-1.634776
C	2.414377	-2.537364	-1.072404
C	0.707119	0.482762	0.995396
C	-2.702211	-0.143437	0.249190
C	-0.335090	-0.400930	0.928436
C	0.178747	1.720377	0.581968
C	1.056353	-2.511747	-1.755191
C	4.478364	2.829071	0.236199
C	-3.499002	0.519274	-0.676390
C	-3.195297	-1.256923	0.916348
C	-4.777161	0.061907	-0.938917
C	-4.470899	-1.722382	0.644354
C	5.465334	2.988621	1.369102
C	-5.257845	-1.061622	-0.283955
H	4.383671	-1.628870	-1.176691
H	3.521022	-1.663140	-2.711489
H	2.864373	-3.528187	-1.183538
H	2.307899	-2.381242	0.003584
H	-0.373666	-1.458560	1.124195
H	0.392274	-3.267842	-1.336358
H	1.147768	-2.714872	-2.823546
H	0.569467	-1.542655	-1.643127
H	0.672328	2.674581	0.500527
H	4.105972	3.796604	-0.099335
H	4.945691	2.344177	-0.625981
H	-3.116200	1.391364	-1.186335
H	-2.603234	-1.758432	1.670136
H	-5.396234	0.576481	-1.660314
H	-4.853365	-2.588059	1.166606
H	5.861765	2.026184	1.687784
H	6.300268	3.607904	1.039605
H	5.004959	3.476712	2.227542

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	1.725905
S2	P3	2.077295
S2	C9	1.830959
P3	O5	1.598134
P3	O6	1.469196
P3	O4	1.618182
O4	C11	1.358500
O5	C16	1.437570
N7	C12	1.404867
N7	N8	1.329500
N7	C13	1.355664
N8	C14	1.313733
C9	H23	1.088672
C9	H24	1.091738
C9	C10	1.519428
C10	C15	1.520225
C10	H26	1.092457
C10	H25	1.093882
C11	C14	1.407761
C11	C13	1.368062
C12	C17	1.389518
C12	C18	1.388555
C13	H27	1.076286
C14	H31	1.077386
C15	H29	1.091329
C15	H30	1.090301
C15	H28	1.090001
C16	H33	1.094016
C16	H32	1.089669
C16	C21	1.510972
C17	H34	1.080334
C17	C19	1.382677
C18	H35	1.081779
C18	C20	1.384844
C19	H36	1.080949
C19	C22	1.386488
C20	C22	1.384791
C20	H37	1.080937
C21	H38	1.088577
C21	H40	1.089540
C21	H39	1.090502

Total SCF energy

	Value	Units
Total Energy	-2079.45013335	Eh
Nuclear Repulsion	2275.16164309	Eh
Electronic Energy	-4354.61177644	Eh
One Electron Energy	-7380.75519285	Eh
Two Electron Energy	3026.14341642	Eh
Potential Energy	-4153.02764184	Eh
Kinetic Energy	2073.57750850	Eh
Virial Ratio	2.00283212
Dispersion correction	-0.019920917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.64198	-29.42546	0.21652
y	-0.28565	0.18315	-0.10249
z	-4.20784	3.55629	-0.65155
μ [Debye]			1.76451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45013335	Eh
Final Single Point Energy	-2079.47005426
Nuclear Repulsion	2275.16164309	Eh
Dispersion correction	-0.019920917	Eh

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