mesosulfuron_CONF314_water

Title:	mesosulfuron_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428840
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF314_water
S	0.020622	0.749049	1.078614
S	5.425991	2.535971	0.608025
O	-1.024568	1.755030	1.138560
O	0.927557	0.594349	2.196849
O	-1.420919	3.018398	-1.861621
O	4.748375	3.474514	-0.277449
O	6.837774	2.739432	0.908913
O	-1.843812	0.829803	-1.663453
O	1.039638	-1.997194	0.706908
O	-4.700962	-5.592300	0.188344
O	-5.163742	-0.991948	0.573091
N	5.207898	1.020316	-0.020281
N	-0.798978	-0.670806	0.834246
N	-0.992580	-2.960372	0.516912
N	-2.837614	-4.277687	0.355445
N	-3.080143	-1.937468	0.545774
C	0.982107	1.029625	-0.383538
C	3.160486	1.142052	-1.388398
C	4.638493	0.871864	-1.350788
C	2.344974	0.801156	-0.316387
C	0.394699	1.600054	-1.512316
C	2.583535	1.720817	-2.508986
C	1.217010	1.947275	-2.573283
C	-1.080794	1.762478	-1.665139
C	4.555561	2.483938	2.149025
C	-0.168305	-1.876097	0.690664
C	-2.368708	-3.049195	0.473531
C	-2.811606	3.294259	-2.068320
C	-4.157405	-4.392616	0.306408
C	-4.402504	-2.070174	0.498729
C	-5.017652	-3.303411	0.374971
C	-3.852073	-6.736476	0.128480
C	-4.543908	0.288651	0.679330
H	5.147241	1.475945	-2.104464
H	4.814538	-0.168723	-1.625398
H	2.782688	0.367405	0.571496
H	3.205053	2.010189	-3.346619
H	0.793796	2.396057	-3.461709
H	5.990638	0.406678	0.171765
H	-1.822270	-0.644325	0.717028
H	4.975315	1.701526	2.777023
H	3.499535	2.293595	1.972625
H	4.676393	3.449920	2.637082
H	-3.187936	2.788051	-2.955948
H	-2.883165	4.368458	-2.205281
H	-3.402228	3.000794	-1.200756
H	-6.091506	-3.411213	0.336166
H	-3.260122	-6.846562	1.036397
H	-3.187494	-6.701620	-0.733930
H	-4.518146	-7.589086	0.031326
H	-3.917989	0.501109	-0.186369
H	-5.358227	1.006866	0.713774
H	-3.956898	0.377677	1.593828
H	-0.503349	-3.841048	0.428305

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	C17	1.772305
S1	N13	1.657543
S1	O3	1.451900
S1	O4	1.448072
S2	C25	1.770604
S2	N12	1.655157
S2	O7	1.457759
S2	O6	1.457426
O5	C28	1.432771
O5	C24	1.315912
O8	C24	1.205024
O9	C26	1.214107
O10	C32	1.425951
O10	C29	1.322360
O11	C33	1.426680
O11	C30	1.321962
N12	C19	1.454823
N12	H39	1.012973
N13	C26	1.367878
N13	H40	1.030324
N14	C27	1.379674
N14	C26	1.373052
N14	H54	1.011330
N15	C29	1.325693
N15	C27	1.320231
N16	C30	1.329836
N16	C27	1.321853
C17	C21	1.394481
C17	C20	1.383515
C18	C19	1.502971
C18	C20	1.389416
C18	C22	1.386924
C19	H34	1.091680
C19	H35	1.090515
C20	H36	1.080773
C21	C24	1.492252
C21	C23	1.386510
C22	C23	1.386653
C22	H37	1.082428
C23	H38	1.081580
C25	H43	1.089000
C25	H41	1.087540
C25	H42	1.087446
C28	H46	1.089781
C28	H44	1.088923
C28	H45	1.085257
C29	C31	1.389638
C30	C31	1.383689
C31	H47	1.079949
C32	H48	1.089421
C32	H49	1.089326
C32	H50	1.086295
C33	H53	1.090327
C33	H51	1.089196
C33	H52	1.086340

Solvation input


CPCM Dielectric	-0.06997942Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87394764	Eh
Nuclear Repulsion	4074.80024129	Eh
Electronic Energy	-6482.67418894	Eh
One Electron Energy	-11414.17284364	Eh
Two Electron Energy	4931.49865470	Eh
Potential Energy	-4807.48049543	Eh
Kinetic Energy	2399.60654778	Eh
Virial Ratio	2.00344531
Dispersion correction	-0.032691681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.83912	4.96190	-1.87722
y	-2.40591	0.15092	-2.25499
z	-4.91053	2.99602	-1.91451
μ [Debye]			8.90512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87394764	Eh
Final Single Point Energy	-2407.90663932
CPCM Dielectric	-0.06997942	Eh
Nuclear Repulsion	4074.80024129	Eh
Dispersion correction	-0.032691681	Eh

Report data

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