dimethenamid_CONF59_gas

Title:	dimethenamid_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368264
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF59_gas
Cl	0.058029	3.295611	0.689321
S	2.285420	-0.097076	-1.744218
O	-1.835572	-1.317660	-1.745904
O	-1.982465	1.116610	2.157804
N	-0.722965	-0.134124	0.754444
C	-1.813001	-1.123528	0.638770
C	0.485910	-0.285670	0.035663
C	-1.634790	-2.031372	-0.563703
C	-1.949028	-1.974744	1.898435
C	1.594813	-1.056673	0.522786
C	0.713269	0.299806	-1.179582
C	-0.935560	0.932573	1.578428
C	2.633392	-1.033169	-0.351213
C	1.613040	-1.777823	1.831419
C	-0.166570	1.190341	-1.984406
C	0.224259	1.896514	1.785525
C	-1.468610	-2.035285	-2.888370
H	-2.740813	-0.563324	0.501797
H	-0.640758	-2.504583	-0.542549
H	-2.367674	-2.847628	-0.474730
H	-2.852483	-2.582559	1.840041
H	-2.032195	-1.357419	2.789036
H	-1.102320	-2.649895	2.022539
H	3.592358	-1.515228	-0.242214
H	1.107488	-2.742976	1.768501
H	2.633722	-1.968518	2.159220
H	1.111980	-1.207873	2.614644
H	0.286599	2.172640	-2.112116
H	-0.350975	0.774599	-2.974778
H	-1.127392	1.325722	-1.496936
H	0.161174	2.275403	2.802888
H	1.205648	1.460826	1.616636
H	-2.037873	-2.967839	-2.996054
H	-0.400331	-2.287681	-2.889069
H	-1.675285	-1.410785	-3.756818

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	C16	1.785152
S2	C11	1.716971
S2	C13	1.714006
O3	C17	1.398169
O3	C8	1.395456
O4	C12	1.210602
N5	C12	1.364547
N5	C6	1.476645
N5	C7	1.414564
C6	H18	1.092440
C6	C9	1.526377
C6	C8	1.517195
C7	C10	1.435758
C7	C11	1.367953
C8	H20	1.100595
C8	H19	1.101125
C9	H23	1.090021
C9	H21	1.090449
C9	H22	1.086820
C10	C13	1.357598
C10	C14	1.494292
C11	C15	1.488258
C12	C16	1.522252
C13	H24	1.078832
C14	H25	1.091358
C14	H26	1.088857
C14	H27	1.090571
C15	H28	1.089304
C15	H29	1.089809
C15	H30	1.085879
C16	H32	1.086955
C16	H31	1.087458
C17	H34	1.097690
C17	H35	1.089457
C17	H33	1.097868

Total SCF energy

	Value	Units
Total Energy	-1531.79101839	Eh
Nuclear Repulsion	1620.70291182	Eh
Electronic Energy	-3152.49393021	Eh
One Electron Energy	-5323.94516899	Eh
Two Electron Energy	2171.45123878	Eh
Potential Energy	-3059.25972829	Eh
Kinetic Energy	1527.46870990	Eh
Virial Ratio	2.00282972
Dispersion correction	-0.022309668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33189	7.24972	0.91783
y	-22.19987	20.64685	-1.55302
z	-0.39806	-0.01207	-0.41012
μ [Debye]			4.70231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79101839	Eh
Final Single Point Energy	-1531.81332806
Nuclear Repulsion	1620.70291182	Eh
Dispersion correction	-0.022309668	Eh

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