nicosulfuron_CONF117_gas

Title:	nicosulfuron_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428772
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF117_gas
S	0.022437	-2.753392	-0.084978
O	-0.564035	-3.320970	-1.288015
O	-1.285772	-1.786386	0.457663
O	-3.463601	1.109202	0.555284
O	2.794088	-2.141121	0.628460
O	-0.389474	2.217869	-2.642958
O	3.800999	4.064488	-1.894784
N	-4.236490	-0.998653	0.862579
N	0.976605	-1.450052	-0.554422
N	-0.048586	-1.260690	2.305571
N	2.859521	-0.101752	-0.333337
N	1.195398	1.034355	-1.499070
N	3.325124	1.977236	-1.109923
C	-1.149009	-1.104855	1.609121
C	-2.197126	-0.255664	1.974554
C	-3.359118	0.008594	1.063826
C	-2.025491	0.473396	3.136898
C	-0.876745	0.300641	3.899313
C	0.083422	-0.578598	3.436875
C	-4.165820	-2.291949	1.497587
C	-5.294898	-0.847816	-0.108421
C	2.232949	-1.303150	-0.029520
C	2.426349	1.012177	-1.012876
C	0.827313	2.137827	-2.144078
C	2.946076	3.065141	-1.762568
C	1.681495	3.215416	-2.317882
C	-1.314659	1.169382	-2.385365
C	5.093013	3.927082	-1.326140
H	-2.790349	1.174698	3.444593
H	0.587366	-0.675268	-1.103957
H	1.002688	-0.744195	3.985455
H	-3.813168	-3.061258	0.807473
H	-3.510067	-2.275214	2.363736
H	-5.159420	-2.577996	1.847658
H	-5.259008	0.142560	-0.549675
H	-6.270069	-0.985173	0.363695
H	-5.192330	-1.592710	-0.901051
H	3.802583	-0.036405	0.018560
H	1.381125	4.109947	-2.841090
H	-0.976460	0.218454	-2.800662
H	-2.235373	1.464425	-2.880275
H	-1.511899	1.057610	-1.319338
H	5.047737	3.798948	-0.244204
H	5.615886	4.850641	-1.559917
H	5.636237	3.083538	-1.752921
H	-0.727017	0.846717	4.819337

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	O3	1.714926
S1	N9	1.682115
S1	O2	1.453751
O3	C14	1.345007
O4	C16	1.216910
O5	C22	1.204164
O6	C27	1.421846
O6	C24	1.317520
O7	C28	1.418286
O7	C25	1.321767
N8	C21	1.444237
N8	C20	1.442513
N8	C16	1.350862
N9	C22	1.369490
N9	H30	1.026541
N10	C19	1.327601
N10	C14	1.311586
N11	C22	1.388616
N11	C23	1.374863
N11	H38	1.008696
N12	C24	1.330102
N12	C23	1.323676
N13	C25	1.324070
N13	C23	1.322329
C14	C15	1.397575
C15	C16	1.499828
C15	C17	1.382762
C17	C18	1.389510
C17	H29	1.082362
C18	C19	1.381604
C18	H46	1.080306
C19	H31	1.083242
C20	H32	1.091997
C20	H34	1.091611
C20	H33	1.086511
C21	H37	1.092543
C21	H36	1.092117
C21	H35	1.084822
C24	C26	1.386013
C25	C26	1.389288
C26	H39	1.078960
C27	H40	1.091382
C27	H42	1.089867
C27	H41	1.086140
C28	H43	1.090437
C28	H45	1.090321
C28	H44	1.086742

Total SCF energy

	Value	Units
Total Energy	-1760.65511015	Eh
Nuclear Repulsion	2987.87195330	Eh
Electronic Energy	-4748.52706346	Eh
One Electron Energy	-8352.83363448	Eh
Two Electron Energy	3604.30657102	Eh
Potential Energy	-3515.17055216	Eh
Kinetic Energy	1754.51544200	Eh
Virial Ratio	2.00349935
Dispersion correction	-0.025152636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.29808	12.89594	-0.40214
y	7.55013	-6.48681	1.06332
z	1.78465	-0.92367	0.86098
μ [Debye]			3.62477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65511015	Eh
Final Single Point Energy	-1760.68026279
Nuclear Repulsion	2987.8719533	Eh
Dispersion correction	-0.025152636	Eh

Report data

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