Pyraclofos_CONF110_gas

Title:	Pyraclofos_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393755
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_CONF110_gas
Cl	-6.772625	-0.595747	-1.096523
S	2.704696	0.748700	-1.300318
P	3.237930	0.344092	0.679837
O	1.960892	0.867080	1.552860
O	4.304781	1.441282	1.091527
O	3.642301	-1.045589	0.926601
N	-1.243086	-0.392351	0.955269
N	-0.759867	-1.409022	1.667624
C	2.722174	-0.950864	-1.993368
C	1.457043	-1.744325	-1.720871
C	0.791727	0.181050	1.444088
C	-2.555604	-0.443187	0.456981
C	-0.334656	0.599530	0.790313
C	0.474463	-1.082724	1.974354
C	0.209316	-1.146422	-2.347498
C	4.148464	2.844500	0.839388
C	-2.936175	0.359295	-0.610949
C	-3.478965	-1.307364	1.033522
C	-4.235366	0.317113	-1.087153
C	-4.773506	-1.358473	0.549231
C	5.218519	3.321467	-0.113134
C	-5.152487	-0.541007	-0.504346
H	3.604546	-1.460529	-1.612667
H	2.863006	-0.792541	-3.064344
H	1.619655	-2.751613	-2.116019
H	1.326290	-1.864917	-0.644599
H	-0.540093	1.514783	0.263454
H	0.286678	-1.112370	-3.435730
H	0.041952	-0.127903	-1.995598
H	-0.674458	-1.731703	-2.095663
H	1.101569	-1.746338	2.547684
H	4.226094	3.346054	1.804679
H	3.154226	3.069757	0.441745
H	-2.224239	1.008873	-1.101634
H	-3.180948	-1.939933	1.856838
H	-4.525077	0.943089	-1.919282
H	-5.489598	-2.031329	0.999865
H	6.214572	3.115676	0.277327
H	5.121476	2.842280	-1.086756
H	5.128856	4.398871	-0.255027

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	1.725838
S2	P3	2.090230
S2	C9	1.835522
P3	O6	1.468204
P3	O4	1.632946
P3	O5	1.584767
O4	C11	1.359932
O5	C16	1.434235
N7	C12	1.404841
N7	C13	1.355095
N7	N8	1.332130
N8	C14	1.313059
C9	H23	1.087783
C9	H24	1.091737
C9	C10	1.518022
C10	H25	1.094173
C10	H26	1.090871
C10	C15	1.518872
C11	C13	1.367950
C11	C14	1.406756
C12	C17	1.388987
C12	C18	1.389891
C13	H27	1.075859
C14	H31	1.078125
C15	H30	1.089510
C15	H28	1.091510
C15	H29	1.090516
C16	H33	1.094244
C16	H32	1.090582
C16	C21	1.509905
C17	H34	1.081469
C17	C19	1.384358
C18	H35	1.080188
C18	C20	1.383107
C19	C22	1.384610
C19	H36	1.080841
C20	C22	1.386327
C20	H37	1.081015
C21	H38	1.089464
C21	H40	1.090400
C21	H39	1.089485

Total SCF energy

	Value	Units
Total Energy	-2079.44859884	Eh
Nuclear Repulsion	2307.07522773	Eh
Electronic Energy	-4386.52382656	Eh
One Electron Energy	-7444.51441472	Eh
Two Electron Energy	3057.99058815	Eh
Potential Energy	-4153.02684619	Eh
Kinetic Energy	2073.57824735	Eh
Virial Ratio	2.00283102
Dispersion correction	-0.021600524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.43184	-23.48967	-0.05783
y	4.79681	-3.48461	1.31220
z	-9.78938	8.92893	-0.86045
μ [Debye]			3.99119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44859884	Eh
Final Single Point Energy	-2079.47019936
Nuclear Repulsion	2307.07522773	Eh
Dispersion correction	-0.021600524	Eh

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