butralin_CONF179_gas

Title:	butralin_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279712
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF179_gas
S	0.071721	1.978592	1.935417
P	0.651524	0.618734	0.715403
O	-0.235006	-0.765094	0.704634
O	0.535075	0.952264	-0.849899
O	0.026554	-2.036528	-1.730865
O	-1.011185	-0.802257	-3.143072
N	2.174088	0.078618	0.979254
N	-0.864217	-1.288623	-2.048270
C	2.869258	-0.951146	0.206328
C	4.254725	-0.453317	-0.209119
C	2.905582	-2.273020	0.962240
C	5.197194	-0.127415	0.941380
C	-1.527428	-0.749231	0.285984
C	0.618896	2.287038	-1.358804
C	-1.869548	-0.976732	-1.046344
C	-2.530296	-0.475228	1.199670
C	-3.868022	-0.451796	0.820204
C	-3.193224	-0.924466	-1.446078
C	-4.185136	-0.676968	-0.515041
C	2.023296	2.843830	-1.304947
C	-4.932570	-0.183793	1.840566
H	2.296038	-1.106249	-0.708914
H	4.125589	0.433663	-0.833668
H	4.709856	-1.215540	-0.847087
H	2.537215	0.282305	1.897960
H	1.895307	-2.638788	1.137615
H	3.401526	-2.177101	1.929919
H	3.441982	-3.029761	0.388858
H	5.390028	-0.992966	1.575831
H	6.160681	0.211977	0.562281
H	4.809836	0.674338	1.572659
H	-0.069804	2.928012	-0.803777
H	0.264238	2.214634	-2.386020
H	-2.246048	-0.271152	2.224213
H	-3.446789	-1.086344	-2.484224
H	-5.218601	-0.655703	-0.835162
H	2.366837	2.963336	-0.277732
H	2.041131	3.826768	-1.776581
H	2.727218	2.204304	-1.836709
H	-5.911323	-0.064109	1.379226
H	-4.716163	0.721790	2.407542
H	-5.002182	-1.004638	2.555986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916721
P2	O3	1.643481
P2	N7	1.636931
P2	O4	1.604672
O3	C13	1.358629
O4	C14	1.430955
O5	N8	1.205645
O6	N8	1.206956
N7	C9	1.463246
N7	H25	1.008648
N8	C15	1.453211
C9	C10	1.529689
C9	C11	1.523179
C9	H22	1.091011
C10	C12	1.522533
C10	H24	1.093221
C10	H23	1.092461
C11	H27	1.091588
C11	H28	1.090481
C11	H26	1.088668
C12	H31	1.091498
C12	H29	1.090363
C12	H30	1.089592
C13	C15	1.394238
C13	C16	1.384068
C14	C20	1.511707
C14	H32	1.092342
C14	H33	1.089127
C15	C18	1.383704
C16	C17	1.390703
C16	H34	1.082651
C17	C21	1.498742
C17	C19	1.390735
C18	C19	1.382742
C18	H35	1.080855
C19	H36	1.082118
C20	H38	1.090378
C20	H37	1.089712
C20	H39	1.089619
C21	H42	1.091081
C21	H41	1.090126
C21	H40	1.088630

Total SCF energy

	Value	Units
Total Energy	-1658.10442951	Eh
Nuclear Repulsion	2216.79435799	Eh
Electronic Energy	-3874.89878749	Eh
One Electron Energy	-6683.53932578	Eh
Two Electron Energy	2808.64053829	Eh
Potential Energy	-3310.88856748	Eh
Kinetic Energy	1652.78413798	Eh
Virial Ratio	2.00321899
Dispersion correction	-0.023584439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83447	-18.10182	-0.26735
y	2.10154	-2.05110	0.05044
z	3.86221	-3.53262	0.32960
μ [Debye]			1.08631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10442951	Eh
Nuclear Repulsion	2216.79435799	Eh
Dispersion correction	-0.023584439	Eh

Report data

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